{
 "cells": [
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# Intro\n",
    "Say you have generated new autoTST reaction objects and you want to add them to the database of known reactions as well as update the species dictionary for any unknown species in these new reactions:"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [],
   "source": [
    "import autotst"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {
    "scrolled": false
   },
   "outputs": [
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "Using Theano backend.\n",
      "reaction.py:217 load_databases INFO Loading RMG database from '/home/underkoffler.c/Code/RMG-database/input'\n",
      "thermo.py:840 loadLibraries INFO Loading thermodynamics library from primaryThermoLibrary.py in /home/underkoffler.c/Code/RMG-database/input/thermo/libraries...\n",
      "thermo.py:840 loadLibraries INFO Loading thermodynamics library from thermo_DFT_CCSDTF12_BAC.py in /home/underkoffler.c/Code/RMG-database/input/thermo/libraries...\n",
      "thermo.py:840 loadLibraries INFO Loading thermodynamics library from CBS_QB3_1dHR.py in /home/underkoffler.c/Code/RMG-database/input/thermo/libraries...\n",
      "thermo.py:857 loadGroups INFO Loading thermodynamics group database from /home/underkoffler.c/Code/RMG-database/input/thermo/groups...\n",
      "transport.py:294 loadGroups INFO Loading transport group database from /home/underkoffler.c/Code/RMG-database/input/transport/groups...\n",
      "statmech.py:529 loadGroups INFO Loading frequencies group database from /home/underkoffler.c/Code/RMG-database/input/statmech/groups...\n",
      "base.py:219 load INFO Loading transitions state family groups from /home/underkoffler.c/Code/AutoTST/database/R_Addition_MultipleBond/TS_groups.py\n",
      "base.py:219 load INFO Loading transitions state family groups from /home/underkoffler.c/Code/AutoTST/database/H_Abstraction/TS_groups.py\n",
      "base.py:219 load INFO Loading transitions state family groups from /home/underkoffler.c/Code/AutoTST/database/intra_H_migration/TS_groups.py\n",
      "reaction.py:358 get_labeled_reaction INFO Matched reaction to H_Abstraction family\n",
      "/home/underkoffler.c/anaconda2/envs/rmg_env/lib/python2.7/site-packages/py_rdl/Graph.py:112: UserWarning: trying to add edge that's already present!\n",
      "  warnings.warn(\"trying to add edge that's already present!\")\n",
      "species.py:115 __init__ INFO Could not generate resonance structures for this species... Using molecule provided\n",
      "species.py:115 __init__ INFO Could not generate resonance structures for this species... Using molecule provided\n"
     ]
    }
   ],
   "source": [
    "\"\"\"\n",
    "Getting some test reactions to use as examples.\n",
    "\"\"\"\n",
    "\n",
    "from autotst.reaction import Reaction\n",
    "test_labels = [\n",
    "    'C+[CH2]COC(=O)C(C)C_CCOC(=O)C(C)C+[CH3]',\n",
    "    #'O+[CH2]C(C)CC(C)C(C)=O_CC(=O)C(C)CC(C)C+[OH]',\n",
    "    #'O+[CH2]C(C)OC(CC)CC_CCC(CC)OC(C)C+[OH]',\n",
    "    #'O+[CH2]COC(=O)C(C)C_CCOC(=O)C(C)C+[OH]',\n",
    "    #'O+[CH]=CC(C)=CCCC(=C)C_C=CC(C)=CCCC(=C)C+[OH]',\n",
    "    #'OO+[CH2]C(=C)C(=O)CC_C=C(C)C(=O)CC+[O]O',\n",
    "    #'OO+[CH2]C(=C)CC(C)=O_C=C(C)CC(C)=O+[O]O',\n",
    "    #'OO+[CH2]C(=C)CCC=C(C)C=C_C=CC(C)=CCCC(=C)C+[O]O',\n",
    "    #'OO+[CH2]C(=O)C(=C)C_C=C(C)C(C)=O+[O]O',\n",
    "    #'OO+[CH2]C(=O)C(C)(C)C_CC(=O)C(C)(C)C+[O]O'\n",
    "]\n",
    "\n",
    "test_reactions = [Reaction(label, reaction_family='H_Abstraction') for label in test_labels]"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# Updating TS_Groups, reactions, & dictionary"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {
    "scrolled": true
   },
   "outputs": [
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "reaction.py:285 generate_distance_data INFO Distance between *1 and *3 is too small, setting it to lower bound of uncertainty\n",
      "reaction.py:290 generate_distance_data INFO The distance data is as follows: \n",
      "DistanceData(distances={'d12': 1.372314,'d13': 2.237982,'d23': 1.308440,}, uncertainties={'d12': 0.371218,'d13': 0.433376,'d23': 0.340160,}, comment=u'Matched node C_methane ([<Entry index=5 label=\"C_methane\">, <Entry index=186 label=\"CsjCCH\">])\\nMatched node Csj/Cs/H2 ([<Entry index=8 label=\"C/H3/Cs\">, <Entry index=180 label=\"Csj/Cs/H2\">])\\n')\n",
      "update.py:426 update_databases WARNING No duplicate check for reactions database\n",
      "/home/underkoffler.c/Code/RMG-Py/rmgpy/tools/plot.py:34: UserWarning: \n",
      "This call to matplotlib.use() has no effect because the backend has already\n",
      "been chosen; matplotlib.use() must be called *before* pylab, matplotlib.pyplot,\n",
      "or matplotlib.backends is imported for the first time.\n",
      "\n",
      "The backend was *originally* set to 'module://ipykernel.pylab.backend_inline' by the following code:\n",
      "  File \"/home/underkoffler.c/anaconda2/envs/rmg_env/lib/python2.7/runpy.py\", line 174, in _run_module_as_main\n",
      "    \"__main__\", fname, loader, pkg_name)\n",
      "  File \"/home/underkoffler.c/anaconda2/envs/rmg_env/lib/python2.7/runpy.py\", line 72, in _run_code\n",
      "    exec code in run_globals\n",
      "  File \"/home/underkoffler.c/anaconda2/envs/rmg_env/lib/python2.7/site-packages/ipykernel_launcher.py\", line 16, in <module>\n",
      "    app.launch_new_instance()\n",
      "  File \"/home/underkoffler.c/anaconda2/envs/rmg_env/lib/python2.7/site-packages/traitlets/config/application.py\", line 658, in launch_instance\n",
      "    app.start()\n",
      "  File \"/home/underkoffler.c/anaconda2/envs/rmg_env/lib/python2.7/site-packages/ipykernel/kernelapp.py\", line 499, in start\n",
      "    self.io_loop.start()\n",
      "  File \"/home/underkoffler.c/anaconda2/envs/rmg_env/lib/python2.7/site-packages/tornado/ioloop.py\", line 1017, in start\n",
      "    self._run_callback(self._callbacks.popleft())\n",
      "  File \"/home/underkoffler.c/anaconda2/envs/rmg_env/lib/python2.7/site-packages/tornado/ioloop.py\", line 758, in _run_callback\n",
      "    ret = callback()\n",
      "  File \"/home/underkoffler.c/anaconda2/envs/rmg_env/lib/python2.7/site-packages/tornado/stack_context.py\", line 300, in null_wrapper\n",
      "    return fn(*args, **kwargs)\n",
      "  File \"/home/underkoffler.c/anaconda2/envs/rmg_env/lib/python2.7/site-packages/zmq/eventloop/zmqstream.py\", line 536, in <lambda>\n",
      "    self.io_loop.add_callback(lambda : self._handle_events(self.socket, 0))\n",
      "  File \"/home/underkoffler.c/anaconda2/envs/rmg_env/lib/python2.7/site-packages/zmq/eventloop/zmqstream.py\", line 450, in _handle_events\n",
      "    self._handle_recv()\n",
      "  File \"/home/underkoffler.c/anaconda2/envs/rmg_env/lib/python2.7/site-packages/zmq/eventloop/zmqstream.py\", line 480, in _handle_recv\n",
      "    self._run_callback(callback, msg)\n",
      "  File \"/home/underkoffler.c/anaconda2/envs/rmg_env/lib/python2.7/site-packages/zmq/eventloop/zmqstream.py\", line 432, in _run_callback\n",
      "    callback(*args, **kwargs)\n",
      "  File \"/home/underkoffler.c/anaconda2/envs/rmg_env/lib/python2.7/site-packages/tornado/stack_context.py\", line 300, in null_wrapper\n",
      "    return fn(*args, **kwargs)\n",
      "  File \"/home/underkoffler.c/anaconda2/envs/rmg_env/lib/python2.7/site-packages/ipykernel/kernelbase.py\", line 283, in dispatcher\n",
      "    return self.dispatch_shell(stream, msg)\n",
      "  File \"/home/underkoffler.c/anaconda2/envs/rmg_env/lib/python2.7/site-packages/ipykernel/kernelbase.py\", line 233, in dispatch_shell\n",
      "    handler(stream, idents, msg)\n",
      "  File \"/home/underkoffler.c/anaconda2/envs/rmg_env/lib/python2.7/site-packages/ipykernel/kernelbase.py\", line 399, in execute_request\n",
      "    user_expressions, allow_stdin)\n",
      "  File \"/home/underkoffler.c/anaconda2/envs/rmg_env/lib/python2.7/site-packages/ipykernel/ipkernel.py\", line 208, in do_execute\n",
      "    res = shell.run_cell(code, store_history=store_history, silent=silent)\n",
      "  File \"/home/underkoffler.c/anaconda2/envs/rmg_env/lib/python2.7/site-packages/ipykernel/zmqshell.py\", line 537, in run_cell\n",
      "    return super(ZMQInteractiveShell, self).run_cell(*args, **kwargs)\n",
      "  File \"/home/underkoffler.c/anaconda2/envs/rmg_env/lib/python2.7/site-packages/IPython/core/interactiveshell.py\", line 2714, in run_cell\n",
      "    interactivity=interactivity, compiler=compiler, result=result)\n",
      "  File \"/home/underkoffler.c/anaconda2/envs/rmg_env/lib/python2.7/site-packages/IPython/core/interactiveshell.py\", line 2818, in run_ast_nodes\n",
      "    if self.run_code(code, result):\n",
      "  File \"/home/underkoffler.c/anaconda2/envs/rmg_env/lib/python2.7/site-packages/IPython/core/interactiveshell.py\", line 2878, in run_code\n",
      "    exec(code_obj, self.user_global_ns, self.user_ns)\n",
      "  File \"<ipython-input-3-320655249a8f>\", line 2, in <module>\n",
      "    import autotst.update as UPmethods\n",
      "  File \"/home/underkoffler.c/Code/AutoTST/autotst/update.py\", line 21, in <module>\n",
      "    import pylab\n",
      "  File \"/home/underkoffler.c/anaconda2/envs/rmg_env/lib/python2.7/site-packages/pylab.py\", line 1, in <module>\n",
      "    from matplotlib.pylab import *\n",
      "  File \"/home/underkoffler.c/anaconda2/envs/rmg_env/lib/python2.7/site-packages/matplotlib/pylab.py\", line 252, in <module>\n",
      "    from matplotlib import cbook, mlab, pyplot as plt\n",
      "  File \"/home/underkoffler.c/anaconda2/envs/rmg_env/lib/python2.7/site-packages/matplotlib/pyplot.py\", line 71, in <module>\n",
      "    from matplotlib.backends import pylab_setup\n",
      "  File \"/home/underkoffler.c/anaconda2/envs/rmg_env/lib/python2.7/site-packages/matplotlib/backends/__init__.py\", line 16, in <module>\n",
      "    line for line in traceback.format_stack()\n",
      "\n",
      "\n",
      "  mpl.use('Agg')\n",
      "update.py:431 update_databases INFO <Reaction \"C+[CH2]COC(=O)C(C)C_CCOC(=O)C(C)C+[CH3]\"> saved and species dictionary updated\n",
      "update.py:464 TS_Database_Update INFO Loading RMG Database...\n",
      "rmg.py:72 __init__ WARNING Should only make one instance of RMGDatabase because it's stored as a module-level variable!\n",
      "rmg.py:73 __init__ WARNING Unexpected behaviour may result!\n",
      "thermo.py:840 loadLibraries INFO Loading thermodynamics library from primaryThermoLibrary.py in /home/underkoffler.c/Code/RMG-Py/../RMG-database/input/thermo/libraries...\n",
      "thermo.py:840 loadLibraries INFO Loading thermodynamics library from thermo_DFT_CCSDTF12_BAC.py in /home/underkoffler.c/Code/RMG-Py/../RMG-database/input/thermo/libraries...\n",
      "thermo.py:840 loadLibraries INFO Loading thermodynamics library from CBS_QB3_1dHR.py in /home/underkoffler.c/Code/RMG-Py/../RMG-database/input/thermo/libraries...\n",
      "thermo.py:857 loadGroups INFO Loading thermodynamics group database from /home/underkoffler.c/Code/RMG-Py/../RMG-database/input/thermo/groups...\n",
      "transport.py:294 loadGroups INFO Loading transport group database from /home/underkoffler.c/Code/RMG-Py/../RMG-database/input/transport/groups...\n",
      "statmech.py:529 loadGroups INFO Loading frequencies group database from /home/underkoffler.c/Code/RMG-Py/../RMG-database/input/statmech/groups...\n",
      "base.py:219 load INFO Loading transitions state family groups from /home/underkoffler.c/Code/AutoTST/database/H_Abstraction/TS_groups.py\n",
      "update.py:572 set_TS_training_data INFO Getting Training Data for <ReactionFamily \"H_Abstraction\">\n",
      "update.py:579 set_TS_training_data INFO Total Distances Count: 2493\n",
      "update.py:604 update_indices INFO Updating Indices based off of Tree...\n",
      "update.py:605 update_indices INFO Tree size: 339\n",
      "update.py:670 set_group_info INFO Nodes to Update: 100\n",
      "update.py:672 set_group_info INFO Reaction Templates: 2493\n",
      "update.py:853 set_entry_data INFO Finished Updating Entries for H_Abstraction\n",
      "\n",
      "update.py:868 save_database INFO Saved H_Abstraction Database to: /home/underkoffler.c/Code/AutoTST/database/H_Abstraction/TS_groups.py\n"
     ]
    }
   ],
   "source": [
    "# Getting the new stuff\n",
    "import autotst.update as UPmethods\n",
    "\n",
    "#Required\n",
    "reaction = test_reactions[0] #Can be list of reactions or singular reaction\n",
    "family = 'H_Abstraction'\n",
    "\n",
    "# Optional\n",
    "method = 'm062x/6-311+G(2df,2p)'\n",
    "shortDesc = 'M06-2X/6-311+G(2df,2p) calculation via group additive TS generator.'\n",
    "\n",
    "\n",
    "UPmethods.update_all(reaction, family, method=method, shortDesc=shortDesc)\n",
    "UPmethods.update_all?"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Now the test reactions (and all previous in reactions.py) have been added to 'reactions.py' and all new species have been combined with exisitng species in 'dictionary.txt'.\n",
    "\n",
    "The 'TS_Groups' for the relevant family given will also be updated "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {},
   "outputs": [
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "update.py:464 TS_Database_Update INFO Loading RMG Database...\n",
      "rmg.py:72 __init__ WARNING Should only make one instance of RMGDatabase because it's stored as a module-level variable!\n",
      "rmg.py:73 __init__ WARNING Unexpected behaviour may result!\n",
      "thermo.py:840 loadLibraries INFO Loading thermodynamics library from primaryThermoLibrary.py in /home/underkoffler.c/Code/RMG-Py/../RMG-database/input/thermo/libraries...\n",
      "thermo.py:840 loadLibraries INFO Loading thermodynamics library from thermo_DFT_CCSDTF12_BAC.py in /home/underkoffler.c/Code/RMG-Py/../RMG-database/input/thermo/libraries...\n",
      "thermo.py:840 loadLibraries INFO Loading thermodynamics library from CBS_QB3_1dHR.py in /home/underkoffler.c/Code/RMG-Py/../RMG-database/input/thermo/libraries...\n",
      "thermo.py:857 loadGroups INFO Loading thermodynamics group database from /home/underkoffler.c/Code/RMG-Py/../RMG-database/input/thermo/groups...\n",
      "transport.py:294 loadGroups INFO Loading transport group database from /home/underkoffler.c/Code/RMG-Py/../RMG-database/input/transport/groups...\n",
      "statmech.py:529 loadGroups INFO Loading frequencies group database from /home/underkoffler.c/Code/RMG-Py/../RMG-database/input/statmech/groups...\n",
      "base.py:219 load INFO Loading transitions state family groups from /home/underkoffler.c/Code/AutoTST/database/H_Abstraction/TS_groups.py\n",
      "update.py:572 set_TS_training_data INFO Getting Training Data for <ReactionFamily \"H_Abstraction\">\n",
      "update.py:579 set_TS_training_data INFO Total Distances Count: 2493\n",
      "update.py:604 update_indices INFO Updating Indices based off of Tree...\n",
      "update.py:605 update_indices INFO Tree size: 339\n",
      "update.py:670 set_group_info INFO Nodes to Update: 100\n",
      "update.py:672 set_group_info INFO Reaction Templates: 2493\n",
      "update.py:853 set_entry_data INFO Finished Updating Entries for H_Abstraction\n",
      "\n"
     ]
    }
   ],
   "source": [
    "#Some more sample work\n",
    "\n",
    "\n",
    "\"\"\"\n",
    " Provide list of families you wish to update and get \n",
    "     using whatever dictionary.txt and reactions.py available\n",
    "\"\"\"\n",
    "\n",
    "families = ['H_Abstraction']\n",
    "\n",
    "# Call this method to recieve a dictionary of Updater Instances (which themselves carry the updated databases and info)\n",
    "family_instances = UPmethods.TS_Database_Update(families)\n",
    "#updater_methods.TS_Database_Update?\n",
    "\n",
    "h_ab_updater_instance = family_instances['H_Abstraction']\n",
    "training_set = h_ab_updater_instance.training_set\n",
    "database = h_ab_updater_instance.database\n",
    "\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "OrderedDict([('X_H_or_Xrad_H_Xbirad_H_Xtrirad_H',\n",
       "              <Entry index=0 label=\"X_H_or_Xrad_H_Xbirad_H_Xtrirad_H\">),\n",
       "             ('Y_rad_birad_trirad_quadrad',\n",
       "              <Entry index=162 label=\"Y_rad_birad_trirad_quadrad\">),\n",
       "             ('H2', <Entry index=1 label=\"H2\">),\n",
       "             ('C_H', <Entry index=2 label=\"C_H\">),\n",
       "             ('Cs_H', <Entry index=3 label=\"Cs_H\">),\n",
       "             ('Csnorad_H', <Entry index=4 label=\"Csnorad_H\">),\n",
       "             ('C_methane', <Entry index=5 label=\"C_methane\">),\n",
       "             ('CsRHHH', <Entry index=6 label=\"CsRHHH\">),\n",
       "             ('CsCHHH', <Entry index=7 label=\"CsCHHH\">),\n",
       "             ('C/H3/Cs', <Entry index=8 label=\"C/H3/Cs\">),\n",
       "             ('C/H3/Cd', <Entry index=9 label=\"C/H3/Cd\">),\n",
       "             ('C/H3/Ct', <Entry index=10 label=\"C/H3/Ct\">),\n",
       "             ('C/H3/Cb', <Entry index=11 label=\"C/H3/Cb\">),\n",
       "             ('CsOHHH', <Entry index=12 label=\"CsOHHH\">),\n",
       "             ('CsRRHH', <Entry index=13 label=\"CsRRHH\">),\n",
       "             ('CsCCHH', <Entry index=14 label=\"CsCCHH\">),\n",
       "             ('C/H2/Cs/Cs', <Entry index=15 label=\"C/H2/Cs/Cs\">),\n",
       "             ('C/H2/Cs/Cd', <Entry index=16 label=\"C/H2/Cs/Cd\">),\n",
       "             ('C/H2/Cs/Ct', <Entry index=17 label=\"C/H2/Cs/Ct\">),\n",
       "             ('C/H2/Cs/Cb', <Entry index=18 label=\"C/H2/Cs/Cb\">),\n",
       "             ('C/H2/Cd/Cd', <Entry index=19 label=\"C/H2/Cd/Cd\">),\n",
       "             ('C/H2/Cd/Ct', <Entry index=20 label=\"C/H2/Cd/Ct\">),\n",
       "             ('C/H2/Cd/Cb', <Entry index=21 label=\"C/H2/Cd/Cb\">),\n",
       "             ('C/H2/Ct/Ct', <Entry index=22 label=\"C/H2/Ct/Ct\">),\n",
       "             ('C/H2/Ct/Cb', <Entry index=23 label=\"C/H2/Ct/Cb\">),\n",
       "             ('C/H2/Cb/Cb', <Entry index=24 label=\"C/H2/Cb/Cb\">),\n",
       "             ('CsCOHH', <Entry index=25 label=\"CsCOHH\">),\n",
       "             ('C/H2/Cs/O', <Entry index=26 label=\"C/H2/Cs/O\">),\n",
       "             ('C/H2/Cd/O', <Entry index=27 label=\"C/H2/Cd/O\">),\n",
       "             ('C/H2/Ct/O', <Entry index=28 label=\"C/H2/Ct/O\">),\n",
       "             ('C/H2/Cb/O', <Entry index=29 label=\"C/H2/Cb/O\">),\n",
       "             ('CsOOHH', <Entry index=30 label=\"CsOOHH\">),\n",
       "             ('CsRRRH', <Entry index=31 label=\"CsRRRH\">),\n",
       "             ('CsCCCH', <Entry index=32 label=\"CsCCCH\">),\n",
       "             ('C/H/Cs/Cs/Cs', <Entry index=33 label=\"C/H/Cs/Cs/Cs\">),\n",
       "             ('C/H/Cs/Cs/Cd', <Entry index=34 label=\"C/H/Cs/Cs/Cd\">),\n",
       "             ('C/H/Cs/Cs/Ct', <Entry index=35 label=\"C/H/Cs/Cs/Ct\">),\n",
       "             ('C/H/Cs/Cs/Cb', <Entry index=36 label=\"C/H/Cs/Cs/Cb\">),\n",
       "             ('C/H/Cs/Cd/Cd', <Entry index=37 label=\"C/H/Cs/Cd/Cd\">),\n",
       "             ('C/H/Cs/Cd/Ct', <Entry index=38 label=\"C/H/Cs/Cd/Ct\">),\n",
       "             ('C/H/Cs/Cd/Cb', <Entry index=39 label=\"C/H/Cs/Cd/Cb\">),\n",
       "             ('C/H/Cs/Ct/Ct', <Entry index=40 label=\"C/H/Cs/Ct/Ct\">),\n",
       "             ('C/H/Cs/Ct/Cb', <Entry index=41 label=\"C/H/Cs/Ct/Cb\">),\n",
       "             ('C/H/Cs/Cb/Cb', <Entry index=42 label=\"C/H/Cs/Cb/Cb\">),\n",
       "             ('C/H/Cd/Cd/Cd', <Entry index=43 label=\"C/H/Cd/Cd/Cd\">),\n",
       "             ('C/H/Cd/Cd/Ct', <Entry index=44 label=\"C/H/Cd/Cd/Ct\">),\n",
       "             ('C/H/Cd/Cd/Cb', <Entry index=45 label=\"C/H/Cd/Cd/Cb\">),\n",
       "             ('C/H/Cd/Ct/Ct', <Entry index=46 label=\"C/H/Cd/Ct/Ct\">),\n",
       "             ('C/H/Cd/Ct/Cb', <Entry index=47 label=\"C/H/Cd/Ct/Cb\">),\n",
       "             ('C/H/Cd/Cb/Cb', <Entry index=48 label=\"C/H/Cd/Cb/Cb\">),\n",
       "             ('C/H/Ct/Ct/Ct', <Entry index=49 label=\"C/H/Ct/Ct/Ct\">),\n",
       "             ('C/H/Ct/Ct/Cb', <Entry index=50 label=\"C/H/Ct/Ct/Cb\">),\n",
       "             ('C/H/Ct/Cb/Cb', <Entry index=51 label=\"C/H/Ct/Cb/Cb\">),\n",
       "             ('C/H/Cb/Cb/Cb', <Entry index=52 label=\"C/H/Cb/Cb/Cb\">),\n",
       "             ('CsCCOH', <Entry index=53 label=\"CsCCOH\">),\n",
       "             ('C/H/Cs/Cs/O', <Entry index=54 label=\"C/H/Cs/Cs/O\">),\n",
       "             ('C/H/Cs/Cd/O', <Entry index=55 label=\"C/H/Cs/Cd/O\">),\n",
       "             ('C/H/Cs/Ct/O', <Entry index=56 label=\"C/H/Cs/Ct/O\">),\n",
       "             ('C/H/Cs/Cb/O', <Entry index=57 label=\"C/H/Cs/Cb/O\">),\n",
       "             ('C/H/Cd/Cd/O', <Entry index=58 label=\"C/H/Cd/Cd/O\">),\n",
       "             ('C/H/Cd/Ct/O', <Entry index=59 label=\"C/H/Cd/Ct/O\">),\n",
       "             ('C/H/Cd/Cb/O', <Entry index=60 label=\"C/H/Cd/Cb/O\">),\n",
       "             ('C/H/Ct/Ct/O', <Entry index=61 label=\"C/H/Ct/Ct/O\">),\n",
       "             ('C/H/Ct/Cb/O', <Entry index=62 label=\"C/H/Ct/Cb/O\">),\n",
       "             ('C/H/Cb/Cb/O', <Entry index=63 label=\"C/H/Cb/Cb/O\">),\n",
       "             ('CsCOOH', <Entry index=64 label=\"CsCOOH\">),\n",
       "             ('C/H/Cs/O/O', <Entry index=65 label=\"C/H/Cs/O/O\">),\n",
       "             ('C/H/Cd/O/O', <Entry index=66 label=\"C/H/Cd/O/O\">),\n",
       "             ('C/H/Ct/O/O', <Entry index=67 label=\"C/H/Ct/O/O\">),\n",
       "             ('C/H/Cb/O/O', <Entry index=68 label=\"C/H/Cb/O/O\">),\n",
       "             ('CsOOOH', <Entry index=69 label=\"CsOOOH\">),\n",
       "             ('Csrad_H', <Entry index=70 label=\"Csrad_H\">),\n",
       "             ('C_methyl', <Entry index=71 label=\"C_methyl\">),\n",
       "             ('CsradRH2', <Entry index=72 label=\"CsradRH2\">),\n",
       "             ('CsradCHH', <Entry index=73 label=\"CsradCHH\">),\n",
       "             ('Csrad/H/Cs/H', <Entry index=74 label=\"Csrad/H/Cs/H\">),\n",
       "             ('Csrad/H/Cd/H', <Entry index=75 label=\"Csrad/H/Cd/H\">),\n",
       "             ('Csrad/H/Ct/H', <Entry index=76 label=\"Csrad/H/Ct/H\">),\n",
       "             ('Csrad/H/Cb/H', <Entry index=77 label=\"Csrad/H/Cb/H\">),\n",
       "             ('CsradOH2', <Entry index=78 label=\"CsradOH2\">),\n",
       "             ('CsradRRH', <Entry index=79 label=\"CsradRRH\">),\n",
       "             ('CsradCCH', <Entry index=80 label=\"CsradCCH\">),\n",
       "             ('Csrad/Cs/Cs/H', <Entry index=81 label=\"Csrad/Cs/Cs/H\">),\n",
       "             ('Csrad/Cs/Cd/H', <Entry index=82 label=\"Csrad/Cs/Cd/H\">),\n",
       "             ('Csrad/Cs/Ct/H', <Entry index=83 label=\"Csrad/Cs/Ct/H\">),\n",
       "             ('Csrad/Cs/Cb/H', <Entry index=84 label=\"Csrad/Cs/Cb/H\">),\n",
       "             ('Csrad/Cd/Cd/H', <Entry index=85 label=\"Csrad/Cd/Cd/H\">),\n",
       "             ('Csrad/Cd/Ct/H', <Entry index=86 label=\"Csrad/Cd/Ct/H\">),\n",
       "             ('Csrad/Cd/Cb/H', <Entry index=87 label=\"Csrad/Cd/Cb/H\">),\n",
       "             ('Csrad/Ct/Ct/H', <Entry index=88 label=\"Csrad/Ct/Ct/H\">),\n",
       "             ('Csrad/Ct/Cb/H', <Entry index=89 label=\"Csrad/Ct/Cb/H\">),\n",
       "             ('Csrad/Cb/Cb/H', <Entry index=90 label=\"Csrad/Cb/Cb/H\">),\n",
       "             ('CsradCOH', <Entry index=91 label=\"CsradCOH\">),\n",
       "             ('Csrad/Cs/O/H', <Entry index=92 label=\"Csrad/Cs/O/H\">),\n",
       "             ('Csrad/Cd/O/H', <Entry index=93 label=\"Csrad/Cd/O/H\">),\n",
       "             ('Csrad/Ct/O/H', <Entry index=94 label=\"Csrad/Ct/O/H\">),\n",
       "             ('Csrad/Cb/O/H', <Entry index=95 label=\"Csrad/Cb/O/H\">),\n",
       "             ('CsradOOH', <Entry index=96 label=\"CsradOOH\">),\n",
       "             ('CsbiradH', <Entry index=97 label=\"CsbiradH\">),\n",
       "             ('Cs_singletH', <Entry index=98 label=\"Cs_singletH\">),\n",
       "             ('Cs_singletHH', <Entry index=99 label=\"Cs_singletHH\">),\n",
       "             ('Cs_singletRH', <Entry index=100 label=\"Cs_singletRH\">),\n",
       "             ('C_singletCH', <Entry index=101 label=\"C_singletCH\">),\n",
       "             ('C_singlet/Cs/H', <Entry index=102 label=\"C_singlet/Cs/H\">),\n",
       "             ('C_singlet/Cd/H', <Entry index=103 label=\"C_singlet/Cd/H\">),\n",
       "             ('C_singlet/Ct/H', <Entry index=104 label=\"C_singlet/Ct/H\">),\n",
       "             ('C_singlet/Cb/H', <Entry index=105 label=\"C_singlet/Cb/H\">),\n",
       "             ('C_singletOH', <Entry index=106 label=\"C_singletOH\">),\n",
       "             ('Cs_tripletH', <Entry index=107 label=\"Cs_tripletH\">),\n",
       "             ('Cs_tripletHH', <Entry index=108 label=\"Cs_tripletHH\">),\n",
       "             ('Cs_tripletRH', <Entry index=109 label=\"Cs_tripletRH\">),\n",
       "             ('Cs_tripletCH', <Entry index=110 label=\"Cs_tripletCH\">),\n",
       "             ('C_triplet/Cs/H', <Entry index=111 label=\"C_triplet/Cs/H\">),\n",
       "             ('C_triplet/Cd/H', <Entry index=112 label=\"C_triplet/Cd/H\">),\n",
       "             ('C_triplet/Ct/H', <Entry index=113 label=\"C_triplet/Ct/H\">),\n",
       "             ('C_triplet/Cb/H', <Entry index=114 label=\"C_triplet/Cb/H\">),\n",
       "             ('Cs_tripletOH', <Entry index=115 label=\"Cs_tripletOH\">),\n",
       "             ('CstriradH', <Entry index=116 label=\"CstriradH\">),\n",
       "             ('Cdoublet_H', <Entry index=117 label=\"Cdoublet_H\">),\n",
       "             ('Cquartet_H', <Entry index=118 label=\"Cquartet_H\">),\n",
       "             ('Cd_H', <Entry index=119 label=\"Cd_H\">),\n",
       "             ('Cdnorad_H', <Entry index=120 label=\"Cdnorad_H\">),\n",
       "             ('Cd_C/R/H', <Entry index=121 label=\"Cd_C/R/H\">),\n",
       "             ('Cd_C/H2', <Entry index=122 label=\"Cd_C/H2\">),\n",
       "             ('Cd_Cds/H2', <Entry index=123 label=\"Cd_Cds/H2\">),\n",
       "             ('Cd_Cdd/H2', <Entry index=124 label=\"Cd_Cdd/H2\">),\n",
       "             ('Cd_C/C/H', <Entry index=125 label=\"Cd_C/C/H\">),\n",
       "             ('Cd_Cds/Cs/H', <Entry index=126 label=\"Cd_Cds/Cs/H\">),\n",
       "             ('Cd_Cds/Cd/H', <Entry index=127 label=\"Cd_Cds/Cd/H\">),\n",
       "             ('Cd_Cds/Ct/H', <Entry index=128 label=\"Cd_Cds/Ct/H\">),\n",
       "             ('Cd_Cds/Cb/H', <Entry index=129 label=\"Cd_Cds/Cb/H\">),\n",
       "             ('Cd_Cdd/Cs/H', <Entry index=130 label=\"Cd_Cdd/Cs/H\">),\n",
       "             ('Cd_Cdd/Cd/H', <Entry index=131 label=\"Cd_Cdd/Cd/H\">),\n",
       "             ('Cd_Cdd/Ct/H', <Entry index=132 label=\"Cd_Cdd/Ct/H\">),\n",
       "             ('Cd_Cdd/Cb/H', <Entry index=133 label=\"Cd_Cdd/Cb/H\">),\n",
       "             ('Cd_C/O/H', <Entry index=134 label=\"Cd_C/O/H\">),\n",
       "             ('Cd_Cds/O/H', <Entry index=135 label=\"Cd_Cds/O/H\">),\n",
       "             ('Cd_Cdd/O/H', <Entry index=136 label=\"Cd_Cdd/O/H\">),\n",
       "             ('Cd_O/R/H', <Entry index=137 label=\"Cd_O/R/H\">),\n",
       "             ('Cd_O/H2', <Entry index=138 label=\"Cd_O/H2\">),\n",
       "             ('Cd_O/C/H', <Entry index=139 label=\"Cd_O/C/H\">),\n",
       "             ('Cd_O/Cs/H', <Entry index=140 label=\"Cd_O/Cs/H\">),\n",
       "             ('Cd_O/Cd/H', <Entry index=141 label=\"Cd_O/Cd/H\">),\n",
       "             ('Cd_O/Ct/H', <Entry index=142 label=\"Cd_O/Ct/H\">),\n",
       "             ('Cd_O/Cb/H', <Entry index=143 label=\"Cd_O/Cb/H\">),\n",
       "             ('Cd_O/O/H', <Entry index=144 label=\"Cd_O/O/H\">),\n",
       "             ('Cdrad_H', <Entry index=145 label=\"Cdrad_H\">),\n",
       "             ('Cdrad_C/H', <Entry index=146 label=\"Cdrad_C/H\">),\n",
       "             ('Cdrad_Cds/H', <Entry index=147 label=\"Cdrad_Cds/H\">),\n",
       "             ('Cdrad_Cdd/H', <Entry index=148 label=\"Cdrad_Cdd/H\">),\n",
       "             ('Cdrad_O/H', <Entry index=149 label=\"Cdrad_O/H\">),\n",
       "             ('Ct_H', <Entry index=150 label=\"Ct_H\">),\n",
       "             ('Cb_H', <Entry index=151 label=\"Cb_H\">),\n",
       "             ('O_H', <Entry index=152 label=\"O_H\">),\n",
       "             ('OradH', <Entry index=153 label=\"OradH\">),\n",
       "             ('ORH', <Entry index=154 label=\"ORH\">),\n",
       "             ('OHH', <Entry index=155 label=\"OHH\">),\n",
       "             ('OCH', <Entry index=156 label=\"OCH\">),\n",
       "             ('O/Cs/H', <Entry index=157 label=\"O/Cs/H\">),\n",
       "             ('O/Cd/H', <Entry index=158 label=\"O/Cd/H\">),\n",
       "             ('O/Ct/H', <Entry index=159 label=\"O/Ct/H\">),\n",
       "             ('O/Cb/H', <Entry index=160 label=\"O/Cb/H\">),\n",
       "             ('OOH', <Entry index=161 label=\"OOH\">),\n",
       "             ('Hrad', <Entry index=163 label=\"Hrad\">),\n",
       "             ('Orad', <Entry index=164 label=\"Orad\">),\n",
       "             ('OjR', <Entry index=165 label=\"OjR\">),\n",
       "             ('OjH', <Entry index=166 label=\"OjH\">),\n",
       "             ('OjC', <Entry index=167 label=\"OjC\">),\n",
       "             ('OjCs', <Entry index=168 label=\"OjCs\">),\n",
       "             ('OjCd', <Entry index=169 label=\"OjCd\">),\n",
       "             ('OjCt', <Entry index=170 label=\"OjCt\">),\n",
       "             ('OjCb', <Entry index=171 label=\"OjCb\">),\n",
       "             ('OjO', <Entry index=172 label=\"OjO\">),\n",
       "             ('O_atom_triplet', <Entry index=173 label=\"O_atom_triplet\">),\n",
       "             ('Crad', <Entry index=174 label=\"Crad\">),\n",
       "             ('Cj', <Entry index=175 label=\"Cj\">),\n",
       "             ('Csj', <Entry index=176 label=\"Csj\">),\n",
       "             ('Cs_methyl', <Entry index=177 label=\"Cs_methyl\">),\n",
       "             ('CsjRH2', <Entry index=178 label=\"CsjRH2\">),\n",
       "             ('CsjCH2', <Entry index=179 label=\"CsjCH2\">),\n",
       "             ('Csj/Cs/H2', <Entry index=180 label=\"Csj/Cs/H2\">),\n",
       "             ('Csj/Cd/H2', <Entry index=181 label=\"Csj/Cd/H2\">),\n",
       "             ('Csj/Ct/H2', <Entry index=182 label=\"Csj/Ct/H2\">),\n",
       "             ('Csj/Cb/H2', <Entry index=183 label=\"Csj/Cb/H2\">),\n",
       "             ('CsjOH2', <Entry index=184 label=\"CsjOH2\">),\n",
       "             ('CsjRRH', <Entry index=185 label=\"CsjRRH\">),\n",
       "             ('CsjCCH', <Entry index=186 label=\"CsjCCH\">),\n",
       "             ('Csj/Cs/Cs/H', <Entry index=187 label=\"Csj/Cs/Cs/H\">),\n",
       "             ('Csj/Cs/Cd/H', <Entry index=188 label=\"Csj/Cs/Cd/H\">),\n",
       "             ('Csj/Cs/Ct/H', <Entry index=189 label=\"Csj/Cs/Ct/H\">),\n",
       "             ('Csj/Cs/Cb/H', <Entry index=190 label=\"Csj/Cs/Cb/H\">),\n",
       "             ('Csj/Cd/Cd/H', <Entry index=191 label=\"Csj/Cd/Cd/H\">),\n",
       "             ('Csj/Cd/Ct/H', <Entry index=192 label=\"Csj/Cd/Ct/H\">),\n",
       "             ('Csj/Cd/Cb/H', <Entry index=193 label=\"Csj/Cd/Cb/H\">),\n",
       "             ('Csj/Ct/Ct/H', <Entry index=194 label=\"Csj/Ct/Ct/H\">),\n",
       "             ('Csj/Ct/Cb/H', <Entry index=195 label=\"Csj/Ct/Cb/H\">),\n",
       "             ('Csj/Cb/Cb/H', <Entry index=196 label=\"Csj/Cb/Cb/H\">),\n",
       "             ('CsjCOH', <Entry index=197 label=\"CsjCOH\">),\n",
       "             ('Csj/Cs/O/H', <Entry index=198 label=\"Csj/Cs/O/H\">),\n",
       "             ('Csj/Cd/O/H', <Entry index=199 label=\"Csj/Cd/O/H\">),\n",
       "             ('Csj/Ct/O/H', <Entry index=200 label=\"Csj/Ct/O/H\">),\n",
       "             ('Csj/Cb/O/H', <Entry index=201 label=\"Csj/Cb/O/H\">),\n",
       "             ('CsjOOH', <Entry index=202 label=\"CsjOOH\">),\n",
       "             ('CsjRRR', <Entry index=203 label=\"CsjRRR\">),\n",
       "             ('CsjCCC', <Entry index=204 label=\"CsjCCC\">),\n",
       "             ('Csj/Cs/Cs/Cs', <Entry index=205 label=\"Csj/Cs/Cs/Cs\">),\n",
       "             ('Csj/Cs/Cs/Cd', <Entry index=206 label=\"Csj/Cs/Cs/Cd\">),\n",
       "             ('Csj/Cs/Cs/Ct', <Entry index=207 label=\"Csj/Cs/Cs/Ct\">),\n",
       "             ('Csj/Cs/Cs/Cb', <Entry index=208 label=\"Csj/Cs/Cs/Cb\">),\n",
       "             ('Csj/Cs/Cd/Cd', <Entry index=209 label=\"Csj/Cs/Cd/Cd\">),\n",
       "             ('Csj/Cs/Cd/Ct', <Entry index=210 label=\"Csj/Cs/Cd/Ct\">),\n",
       "             ('Csj/Cs/Cd/Cb', <Entry index=211 label=\"Csj/Cs/Cd/Cb\">),\n",
       "             ('Csj/Cs/Ct/Ct', <Entry index=212 label=\"Csj/Cs/Ct/Ct\">),\n",
       "             ('Csj/Cs/Ct/Cb', <Entry index=213 label=\"Csj/Cs/Ct/Cb\">),\n",
       "             ('Csj/Cs/Cb/Cb', <Entry index=214 label=\"Csj/Cs/Cb/Cb\">),\n",
       "             ('Csj/Cd/Cd/Cd', <Entry index=215 label=\"Csj/Cd/Cd/Cd\">),\n",
       "             ('Csj/Cd/Cd/Ct', <Entry index=216 label=\"Csj/Cd/Cd/Ct\">),\n",
       "             ('Csj/Cd/Cd/Cb', <Entry index=217 label=\"Csj/Cd/Cd/Cb\">),\n",
       "             ('Csj/Cd/Ct/Ct', <Entry index=218 label=\"Csj/Cd/Ct/Ct\">),\n",
       "             ('Csj/Cd/Ct/Cb', <Entry index=219 label=\"Csj/Cd/Ct/Cb\">),\n",
       "             ('Csj/Cd/Cb/Cb', <Entry index=220 label=\"Csj/Cd/Cb/Cb\">),\n",
       "             ('Csj/Ct/Ct/Ct', <Entry index=221 label=\"Csj/Ct/Ct/Ct\">),\n",
       "             ('Csj/Ct/Ct/Cb', <Entry index=222 label=\"Csj/Ct/Ct/Cb\">),\n",
       "             ('Csj/Ct/Cb/Cb', <Entry index=223 label=\"Csj/Ct/Cb/Cb\">),\n",
       "             ('Csj/Cb/Cb/Cb', <Entry index=224 label=\"Csj/Cb/Cb/Cb\">),\n",
       "             ('CsjCCO', <Entry index=225 label=\"CsjCCO\">),\n",
       "             ('Csj/Cs/Cs/O', <Entry index=226 label=\"Csj/Cs/Cs/O\">),\n",
       "             ('Csj/Cs/Cd/O', <Entry index=227 label=\"Csj/Cs/Cd/O\">),\n",
       "             ('Csj/Cs/Ct/O', <Entry index=228 label=\"Csj/Cs/Ct/O\">),\n",
       "             ('Csj/Cs/Cb/O', <Entry index=229 label=\"Csj/Cs/Cb/O\">),\n",
       "             ('Csj/Cd/Cd/O', <Entry index=230 label=\"Csj/Cd/Cd/O\">),\n",
       "             ('Csj/Cd/Ct/O', <Entry index=231 label=\"Csj/Cd/Ct/O\">),\n",
       "             ('Csj/Cd/Cb/O', <Entry index=232 label=\"Csj/Cd/Cb/O\">),\n",
       "             ('Csj/Ct/Ct/O', <Entry index=233 label=\"Csj/Ct/Ct/O\">),\n",
       "             ('Csj/Ct/Cb/O', <Entry index=234 label=\"Csj/Ct/Cb/O\">),\n",
       "             ('Csj/Cb/Cb/O', <Entry index=235 label=\"Csj/Cb/Cb/O\">),\n",
       "             ('CsjCOO', <Entry index=236 label=\"CsjCOO\">),\n",
       "             ('Csj/Cs/O/O', <Entry index=237 label=\"Csj/Cs/O/O\">),\n",
       "             ('Csj/Cd/O/O', <Entry index=238 label=\"Csj/Cd/O/O\">),\n",
       "             ('Csj/Ct/O/O', <Entry index=239 label=\"Csj/Ct/O/O\">),\n",
       "             ('Csj/Cb/O/O', <Entry index=240 label=\"Csj/Cb/O/O\">),\n",
       "             ('CsjOOO', <Entry index=241 label=\"CsjOOO\">),\n",
       "             ('Cdj', <Entry index=242 label=\"Cdj\">),\n",
       "             ('Cdj_CR', <Entry index=243 label=\"Cdj_CR\">),\n",
       "             ('Cdj_CH', <Entry index=244 label=\"Cdj_CH\">),\n",
       "             ('Cdj_CdsH', <Entry index=245 label=\"Cdj_CdsH\">),\n",
       "             ('Cdj_CddH', <Entry index=246 label=\"Cdj_CddH\">),\n",
       "             ('Cdj_CC', <Entry index=247 label=\"Cdj_CC\">),\n",
       "             ('Cdj_CdsCs', <Entry index=248 label=\"Cdj_CdsCs\">),\n",
       "             ('Cdj_CdsCd', <Entry index=249 label=\"Cdj_CdsCd\">),\n",
       "             ('Cdj_CdsCt', <Entry index=250 label=\"Cdj_CdsCt\">),\n",
       "             ('Cdj_CdsCb', <Entry index=251 label=\"Cdj_CdsCb\">),\n",
       "             ('Cdj_CddCs', <Entry index=252 label=\"Cdj_CddCs\">),\n",
       "             ('Cdj_CddCd', <Entry index=253 label=\"Cdj_CddCd\">),\n",
       "             ('Cdj_CddCt', <Entry index=254 label=\"Cdj_CddCt\">),\n",
       "             ('Cdj_CddCb', <Entry index=255 label=\"Cdj_CddCb\">),\n",
       "             ('Cdj_CO', <Entry index=256 label=\"Cdj_CO\">),\n",
       "             ('Cdj_CdsO', <Entry index=257 label=\"Cdj_CdsO\">),\n",
       "             ('Cdj_CddO', <Entry index=258 label=\"Cdj_CddO\">),\n",
       "             ('Cdj_OR', <Entry index=259 label=\"Cdj_OR\">),\n",
       "             ('Cdj_OH', <Entry index=260 label=\"Cdj_OH\">),\n",
       "             ('Cdj_OC', <Entry index=261 label=\"Cdj_OC\">),\n",
       "             ('Cdj_OCs', <Entry index=262 label=\"Cdj_OCs\">),\n",
       "             ('Cdj_OCd', <Entry index=263 label=\"Cdj_OCd\">),\n",
       "             ('Cdj_OCt', <Entry index=264 label=\"Cdj_OCt\">),\n",
       "             ('Cdj_OCb', <Entry index=265 label=\"Cdj_OCb\">),\n",
       "             ('Cdj_OO', <Entry index=266 label=\"Cdj_OO\">),\n",
       "             ('Ctj', <Entry index=267 label=\"Ctj\">),\n",
       "             ('CtjC', <Entry index=268 label=\"CtjC\">),\n",
       "             ('Cbj', <Entry index=269 label=\"Cbj\">),\n",
       "             ('Cjj', <Entry index=270 label=\"Cjj\">),\n",
       "             ('Csjj', <Entry index=271 label=\"Csjj\">),\n",
       "             ('Cs_sing', <Entry index=272 label=\"Cs_sing\">),\n",
       "             ('Cs_singH2', <Entry index=273 label=\"Cs_singH2\">),\n",
       "             ('Cs_singRH', <Entry index=274 label=\"Cs_singRH\">),\n",
       "             ('Cs_singCH', <Entry index=275 label=\"Cs_singCH\">),\n",
       "             ('Cs_sing/Cs/H', <Entry index=276 label=\"Cs_sing/Cs/H\">),\n",
       "             ('Cs_sing/Cd/H', <Entry index=277 label=\"Cs_sing/Cd/H\">),\n",
       "             ('Cs_sing/Ct/H', <Entry index=278 label=\"Cs_sing/Ct/H\">),\n",
       "             ('Cs_sing/Cb/H', <Entry index=279 label=\"Cs_sing/Cb/H\">),\n",
       "             ('Cs_singOH', <Entry index=280 label=\"Cs_singOH\">),\n",
       "             ('Cs_singRR', <Entry index=281 label=\"Cs_singRR\">),\n",
       "             ('Cs_singCC', <Entry index=282 label=\"Cs_singCC\">),\n",
       "             ('Cs_sing/Cs/Cs', <Entry index=283 label=\"Cs_sing/Cs/Cs\">),\n",
       "             ('Cs_sing/Cs/Cd', <Entry index=284 label=\"Cs_sing/Cs/Cd\">),\n",
       "             ('Cs_sing/Cs/Ct', <Entry index=285 label=\"Cs_sing/Cs/Ct\">),\n",
       "             ('Cs_sing/Cs/Cb', <Entry index=286 label=\"Cs_sing/Cs/Cb\">),\n",
       "             ('Cs_sing/Cd/Cd', <Entry index=287 label=\"Cs_sing/Cd/Cd\">),\n",
       "             ('Cs_sing/Cd/Ct', <Entry index=288 label=\"Cs_sing/Cd/Ct\">),\n",
       "             ('Cs_sing/Cd/Cb', <Entry index=289 label=\"Cs_sing/Cd/Cb\">),\n",
       "             ('Cs_sing/Ct/Ct', <Entry index=290 label=\"Cs_sing/Ct/Ct\">),\n",
       "             ('Cs_sing/Ct/Cb', <Entry index=291 label=\"Cs_sing/Ct/Cb\">),\n",
       "             ('Cs_sing/Cb/Cb', <Entry index=292 label=\"Cs_sing/Cb/Cb\">),\n",
       "             ('Cs_singCO', <Entry index=293 label=\"Cs_singCO\">),\n",
       "             ('Cs_sing/Cs/O', <Entry index=294 label=\"Cs_sing/Cs/O\">),\n",
       "             ('Cs_sing/Cd/O', <Entry index=295 label=\"Cs_sing/Cd/O\">),\n",
       "             ('Cs_sing/Ct/O', <Entry index=296 label=\"Cs_sing/Ct/O\">),\n",
       "             ('Cs_sing/Cb/O', <Entry index=297 label=\"Cs_sing/Cb/O\">),\n",
       "             ('Cs_singOO', <Entry index=298 label=\"Cs_singOO\">),\n",
       "             ('Cs_trip', <Entry index=299 label=\"Cs_trip\">),\n",
       "             ('Cs_tripH2', <Entry index=300 label=\"Cs_tripH2\">),\n",
       "             ('Cs_tripRH', <Entry index=301 label=\"Cs_tripRH\">),\n",
       "             ('Cs_tripCH', <Entry index=302 label=\"Cs_tripCH\">),\n",
       "             ('Cs_trip/Cs/H', <Entry index=303 label=\"Cs_trip/Cs/H\">),\n",
       "             ('Cs_trip/Cd/H', <Entry index=304 label=\"Cs_trip/Cd/H\">),\n",
       "             ('Cs_trip/Ct/H', <Entry index=305 label=\"Cs_trip/Ct/H\">),\n",
       "             ('Cs_trip/Cb/H', <Entry index=306 label=\"Cs_trip/Cb/H\">),\n",
       "             ('Cs_tripOH', <Entry index=307 label=\"Cs_tripOH\">),\n",
       "             ('Cs_tripRR', <Entry index=308 label=\"Cs_tripRR\">),\n",
       "             ('Cs_tripCC', <Entry index=309 label=\"Cs_tripCC\">),\n",
       "             ('Cs_trip/Cs/Cs', <Entry index=310 label=\"Cs_trip/Cs/Cs\">),\n",
       "             ('Cs_trip/Cs/Cd', <Entry index=311 label=\"Cs_trip/Cs/Cd\">),\n",
       "             ('Cs_trip/Cs/Ct', <Entry index=312 label=\"Cs_trip/Cs/Ct\">),\n",
       "             ('Cs_trip/Cs/Cb', <Entry index=313 label=\"Cs_trip/Cs/Cb\">),\n",
       "             ('Cs_trip/Cd/Cd', <Entry index=314 label=\"Cs_trip/Cd/Cd\">),\n",
       "             ('Cs_trip/Cd/Ct', <Entry index=315 label=\"Cs_trip/Cd/Ct\">),\n",
       "             ('Cs_trip/Cd/Cb', <Entry index=316 label=\"Cs_trip/Cd/Cb\">),\n",
       "             ('Cs_trip/Ct/Ct', <Entry index=317 label=\"Cs_trip/Ct/Ct\">),\n",
       "             ('Cs_trip/Ct/Cb', <Entry index=318 label=\"Cs_trip/Ct/Cb\">),\n",
       "             ('Cs_trip/Cb/Cb', <Entry index=319 label=\"Cs_trip/Cb/Cb\">),\n",
       "             ('Cs_tripCO', <Entry index=320 label=\"Cs_tripCO\">),\n",
       "             ('Cs_trip/Cs/O', <Entry index=321 label=\"Cs_trip/Cs/O\">),\n",
       "             ('Cs_trip/Cd/O', <Entry index=322 label=\"Cs_trip/Cd/O\">),\n",
       "             ('Cs_trip/Ct/O', <Entry index=323 label=\"Cs_trip/Ct/O\">),\n",
       "             ('Cs_trip/Cb/O', <Entry index=324 label=\"Cs_trip/Cb/O\">),\n",
       "             ('Cs_tripOO', <Entry index=325 label=\"Cs_tripOO\">),\n",
       "             ('Cdjj', <Entry index=326 label=\"Cdjj\">),\n",
       "             ('Cd_singletR', <Entry index=327 label=\"Cd_singletR\">),\n",
       "             ('Cd_singletC', <Entry index=328 label=\"Cd_singletC\">),\n",
       "             ('Cd_singletO', <Entry index=329 label=\"Cd_singletO\">),\n",
       "             ('Cd_tripletR', <Entry index=330 label=\"Cd_tripletR\">),\n",
       "             ('Cd_tripletC', <Entry index=331 label=\"Cd_tripletC\">),\n",
       "             ('Cd_tripletO', <Entry index=332 label=\"Cd_tripletO\">),\n",
       "             ('Cjjj', <Entry index=333 label=\"Cjjj\">),\n",
       "             ('C_doubletR', <Entry index=334 label=\"C_doubletR\">),\n",
       "             ('C_quartetR', <Entry index=335 label=\"C_quartetR\">),\n",
       "             ('Cjjjj', <Entry index=336 label=\"Cjjjj\">),\n",
       "             ('C_quintet', <Entry index=337 label=\"C_quintet\">),\n",
       "             ('C_triplet', <Entry index=338 label=\"C_triplet\">)])"
      ]
     },
     "execution_count": 5,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "database.groups.entries"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "[(Reaction(reactants=[Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu')), Species(label=\"C3H4\", molecule=[Molecule(SMILES=\"C=C=C\")], molecularWeight=(40.0639,'amu'))], products=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"C3H3\", molecule=[Molecule(SMILES=\"[CH]=C=C\"), Molecule(SMILES=\"C#C[CH2]\")], molecularWeight=(39.0559,'amu'))]),\n",
       "  {'d12': 1.29429, 'd13': 2.25818, 'd23': 0.964372}),\n",
       " (Reaction(reactants=[Species(label=\"C3H3-1\", molecule=[Molecule(SMILES=\"C#C[CH2]\"), Molecule(SMILES=\"[CH]=C=C\")], molecularWeight=(39.0559,'amu')), Species(label=\"HO\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu'))], products=[Species(label=\"H2O\", molecule=[Molecule(SMILES=\"O\")], molecularWeight=(18.0153,'amu')), Species(label=\"C3H2\", molecule=[Molecule(SMILES=\"[CH]C#C\"), Molecule(SMILES=\"[CH]=C=[CH]\"), Molecule(SMILES=\"[CH]C#C\")], molecularWeight=(38.048,'amu'))]),\n",
       "  {'d12': 1.16089, 'd13': 2.53998, 'd23': 1.39444}),\n",
       " (Reaction(reactants=[Species(label=\"HO\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu')), Species(label=\"C3H4\", molecule=[Molecule(SMILES=\"C=C=C\")], molecularWeight=(40.0639,'amu'))], products=[Species(label=\"H2O\", molecule=[Molecule(SMILES=\"O\")], molecularWeight=(18.0153,'amu')), Species(label=\"C3H3\", molecule=[Molecule(SMILES=\"[CH]=C=C\"), Molecule(SMILES=\"C#C[CH2]\")], molecularWeight=(39.0559,'amu'))]),\n",
       "  {'d12': 1.16829, 'd13': 2.52734, 'd23': 1.38856}),\n",
       " (Reaction(reactants=[Species(label=\"HO2\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu')), Species(label=\"C3H3\", molecule=[Molecule(SMILES=\"[CH]=C=C\"), Molecule(SMILES=\"C#C[CH2]\")], molecularWeight=(39.0559,'amu'))], products=[Species(label=\"C3H4\", molecule=[Molecule(SMILES=\"C=C=C\")], molecularWeight=(40.0639,'amu')), Species(label=\"O2\", molecule=[Molecule(SMILES=\"[O][O]\")], molecularWeight=(31.9988,'amu'))]),\n",
       "  {'d12': 1.11714, 'd13': 2.58514, 'd23': 1.4872}),\n",
       " (Reaction(reactants=[Species(label=\"C6H5\", molecule=[Molecule(SMILES=\"[c]1ccccc1\")], molecularWeight=(77.1039,'amu')), Species(label=\"HO2\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"C6H6\", molecule=[Molecule(SMILES=\"c1ccccc1\")], molecularWeight=(78.1118,'amu')), Species(label=\"O2\", molecule=[Molecule(SMILES=\"[O][O]\")], molecularWeight=(31.9988,'amu'))]),\n",
       "  {'d12': 1.02548, 'd13': 2.71755, 'd23': 1.70887}),\n",
       " (Reaction(reactants=[Species(label=\"C6H5\", molecule=[Molecule(SMILES=\"[c]1ccccc1\")], molecularWeight=(77.1039,'amu')), Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu'))], products=[Species(label=\"C6H6\", molecule=[Molecule(SMILES=\"c1ccccc1\")], molecularWeight=(78.1118,'amu')), Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'))]),\n",
       "  {'d12': 0.863963, 'd13': 2.30267, 'd23': 1.43871}),\n",
       " (Reaction(reactants=[Species(label=\"C6H6\", molecule=[Molecule(SMILES=\"c1ccccc1\")], molecularWeight=(78.1118,'amu')), Species(label=\"HO\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu'))], products=[Species(label=\"H2O\", molecule=[Molecule(SMILES=\"O\")], molecularWeight=(18.0153,'amu')), Species(label=\"C6H5\", molecule=[Molecule(SMILES=\"[c]1ccccc1\")], molecularWeight=(77.1039,'amu'))]),\n",
       "  {'d12': 1.20143, 'd13': 2.48234, 'd23': 1.29764}),\n",
       " (Reaction(reactants=[Species(label=\"C6H5\", molecule=[Molecule(SMILES=\"[c]1ccccc1\")], molecularWeight=(77.1039,'amu')), Species(label=\"H2O2\", molecule=[Molecule(SMILES=\"OO\")], molecularWeight=(34.0147,'amu'))], products=[Species(label=\"C6H6\", molecule=[Molecule(SMILES=\"c1ccccc1\")], molecularWeight=(78.1118,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))]),\n",
       "  {'d12': 1.10118, 'd13': 2.51218, 'd23': 1.41939}),\n",
       " (Reaction(reactants=[Species(label=\"C6H5\", molecule=[Molecule(SMILES=\"[c]1ccccc1\")], molecularWeight=(77.1039,'amu')), Species(label=\"C3H4-1\", molecule=[Molecule(SMILES=\"C#CC\")], molecularWeight=(40.0639,'amu'))], products=[Species(label=\"C6H6\", molecule=[Molecule(SMILES=\"c1ccccc1\")], molecularWeight=(78.1118,'amu')), Species(label=\"C3H3-2\", molecule=[Molecule(SMILES=\"C#C[CH2]\"), Molecule(SMILES=\"[CH]=C=C\")], molecularWeight=(39.0559,'amu'))]),\n",
       "  {'d12': 1.24081, 'd13': 2.69952, 'd23': 1.46367}),\n",
       " (Reaction(reactants=[Species(label=\"C6H5\", molecule=[Molecule(SMILES=\"[c]1ccccc1\")], molecularWeight=(77.1039,'amu')), Species(label=\"C3H4\", molecule=[Molecule(SMILES=\"C=C=C\")], molecularWeight=(40.0639,'amu'))], products=[Species(label=\"C6H6\", molecule=[Molecule(SMILES=\"c1ccccc1\")], molecularWeight=(78.1118,'amu')), Species(label=\"C3H3\", molecule=[Molecule(SMILES=\"[CH]=C=C\"), Molecule(SMILES=\"C#C[CH2]\")], molecularWeight=(39.0559,'amu'))]),\n",
       "  {'d12': 1.23949, 'd13': 2.6721, 'd23': 1.43987}),\n",
       " (Reaction(reactants=[Species(label=\"C3H3-1\", molecule=[Molecule(SMILES=\"C#C[CH2]\"), Molecule(SMILES=\"[CH]=C=C\")], molecularWeight=(39.0559,'amu')), Species(label=\"C6H5\", molecule=[Molecule(SMILES=\"[c]1ccccc1\")], molecularWeight=(77.1039,'amu'))], products=[Species(label=\"C6H6\", molecule=[Molecule(SMILES=\"c1ccccc1\")], molecularWeight=(78.1118,'amu')), Species(label=\"C3H2\", molecule=[Molecule(SMILES=\"[CH]C#C\"), Molecule(SMILES=\"[CH]=C=[CH]\"), Molecule(SMILES=\"[CH]C#C\")], molecularWeight=(38.048,'amu'))]),\n",
       "  {'d12': 1.23879, 'd13': 2.66223, 'd23': 1.43316}),\n",
       " (Reaction(reactants=[Species(label=\"H2O2\", molecule=[Molecule(SMILES=\"OO\")], molecularWeight=(34.0147,'amu')), Species(label=\"C3H5\", molecule=[Molecule(SMILES=\"[CH2]C=C\"), Molecule(SMILES=\"[CH2]C=C\")], molecularWeight=(41.0718,'amu'))], products=[Species(label=\"C3H6\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))]),\n",
       "  {'d12': 1.23782, 'd13': 2.51432, 'd23': 1.29485}),\n",
       " (Reaction(reactants=[Species(label=\"C6H5\", molecule=[Molecule(SMILES=\"[c]1ccccc1\")], molecularWeight=(77.1039,'amu')), Species(label=\"C3H6\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu'))], products=[Species(label=\"C6H6\", molecule=[Molecule(SMILES=\"c1ccccc1\")], molecularWeight=(78.1118,'amu')), Species(label=\"C3H5\", molecule=[Molecule(SMILES=\"[CH2]C=C\"), Molecule(SMILES=\"[CH2]C=C\")], molecularWeight=(41.0718,'amu'))]),\n",
       "  {'d12': 1.22823, 'd13': 2.71466, 'd23': 1.49307}),\n",
       " (Reaction(reactants=[Species(label=\"C6H7\", molecule=[Molecule(SMILES=\"C=C1C=C[CH]C1\"), Molecule(SMILES=\"C=C1[CH]C=CC1\"), Molecule(SMILES=\"[CH2]C1=CC=CC1\")], molecularWeight=(79.1198,'amu')), Species(label=\"HO2\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"C6H8\", molecule=[Molecule(SMILES=\"C=C1C=CCC1\")], molecularWeight=(80.1277,'amu')), Species(label=\"O2\", molecule=[Molecule(SMILES=\"[O][O]\")], molecularWeight=(31.9988,'amu'))]),\n",
       "  {'d12': 1.17506, 'd13': 2.57332, 'd23': 1.40599}),\n",
       " (Reaction(reactants=[Species(label=\"C6H7-1\", molecule=[Molecule(SMILES=\"C=C1[CH]CC=C1\"), Molecule(SMILES=\"[CH2]C1C=CCC=1\")], molecularWeight=(79.1198,'amu')), Species(label=\"HO2\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"C6H8-1\", molecule=[Molecule(SMILES=\"C=C1C=CCC1\")], molecularWeight=(80.1277,'amu')), Species(label=\"O2\", molecule=[Molecule(SMILES=\"[O][O]\")], molecularWeight=(31.9988,'amu'))]),\n",
       "  {'d12': 1.14303, 'd13': 2.5876, 'd23': 1.44974}),\n",
       " (Reaction(reactants=[Species(label=\"C6H8-1\", molecule=[Molecule(SMILES=\"C=C1C=CCC1\")], molecularWeight=(80.1277,'amu')), Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'))], products=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"C6H7-1\", molecule=[Molecule(SMILES=\"C=C1[CH]CC=C1\"), Molecule(SMILES=\"[CH2]C1C=CCC=1\")], molecularWeight=(79.1198,'amu'))]),\n",
       "  {'d12': 1.24169, 'd13': 2.28501, 'd23': 1.04792}),\n",
       " (Reaction(reactants=[Species(label=\"C6H8\", molecule=[Molecule(SMILES=\"C=C1C=CCC1\")], molecularWeight=(80.1277,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"H2O2\", molecule=[Molecule(SMILES=\"OO\")], molecularWeight=(34.0147,'amu')), Species(label=\"C6H7\", molecule=[Molecule(SMILES=\"C=C1C=C[CH]C1\"), Molecule(SMILES=\"C=C1[CH]C=CC1\"), Molecule(SMILES=\"[CH2]C1=CC=CC1\")], molecularWeight=(79.1198,'amu'))]),\n",
       "  {'d12': 1.26321, 'd13': 2.51752, 'd23': 1.2818}),\n",
       " (Reaction(reactants=[Species(label=\"C6H8\", molecule=[Molecule(SMILES=\"C=C1C=CCC1\")], molecularWeight=(80.1277,'amu')), Species(label=\"C3H3-2\", molecule=[Molecule(SMILES=\"C#C[CH2]\"), Molecule(SMILES=\"[CH]=C=C\")], molecularWeight=(39.0559,'amu'))], products=[Species(label=\"C3H4-1\", molecule=[Molecule(SMILES=\"C#CC\")], molecularWeight=(40.0639,'amu')), Species(label=\"C6H7\", molecule=[Molecule(SMILES=\"C=C1C=C[CH]C1\"), Molecule(SMILES=\"C=C1[CH]C=CC1\"), Molecule(SMILES=\"[CH2]C1=CC=CC1\")], molecularWeight=(79.1198,'amu'))]),\n",
       "  {'d12': 1.28937, 'd13': 2.71084, 'd23': 1.42929}),\n",
       " (Reaction(reactants=[Species(label=\"C6H8\", molecule=[Molecule(SMILES=\"C=C1C=CCC1\")], molecularWeight=(80.1277,'amu')), Species(label=\"C3H3\", molecule=[Molecule(SMILES=\"[CH]=C=C\"), Molecule(SMILES=\"C#C[CH2]\")], molecularWeight=(39.0559,'amu'))], products=[Species(label=\"C3H4\", molecule=[Molecule(SMILES=\"C=C=C\")], molecularWeight=(40.0639,'amu')), Species(label=\"C6H7\", molecule=[Molecule(SMILES=\"C=C1C=C[CH]C1\"), Molecule(SMILES=\"C=C1[CH]C=CC1\"), Molecule(SMILES=\"[CH2]C1=CC=CC1\")], molecularWeight=(79.1198,'amu'))]),\n",
       "  {'d12': 1.27631, 'd13': 2.6899, 'd23': 1.42317}),\n",
       " (Reaction(reactants=[Species(label=\"C6H8-1\", molecule=[Molecule(SMILES=\"C=C1C=CCC1\")], molecularWeight=(80.1277,'amu')), Species(label=\"C3H3\", molecule=[Molecule(SMILES=\"[CH]=C=C\"), Molecule(SMILES=\"C#C[CH2]\")], molecularWeight=(39.0559,'amu'))], products=[Species(label=\"C3H4\", molecule=[Molecule(SMILES=\"C=C=C\")], molecularWeight=(40.0639,'amu')), Species(label=\"C6H7-1\", molecule=[Molecule(SMILES=\"C=C1[CH]CC=C1\"), Molecule(SMILES=\"[CH2]C1C=CCC=1\")], molecularWeight=(79.1198,'amu'))]),\n",
       "  {'d12': 1.28653, 'd13': 2.67292, 'd23': 1.39168}),\n",
       " (Reaction(reactants=[Species(label=\"C6H8\", molecule=[Molecule(SMILES=\"C=C1C=CCC1\")], molecularWeight=(80.1277,'amu')), Species(label=\"C3H5\", molecule=[Molecule(SMILES=\"[CH2]C=C\"), Molecule(SMILES=\"[CH2]C=C\")], molecularWeight=(41.0718,'amu'))], products=[Species(label=\"C3H6\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"C6H7\", molecule=[Molecule(SMILES=\"C=C1C=C[CH]C1\"), Molecule(SMILES=\"C=C1[CH]C=CC1\"), Molecule(SMILES=\"[CH2]C1=CC=CC1\")], molecularWeight=(79.1198,'amu'))]),\n",
       "  {'d12': 1.31802, 'd13': 2.68772, 'd23': 1.39143}),\n",
       " (Reaction(reactants=[Species(label=\"C6H8-2\", molecule=[Molecule(SMILES=\"C=C1CC=CC1\")], molecularWeight=(80.1277,'amu')), Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'))], products=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"C6H7-2\", molecule=[Molecule(SMILES=\"C=C1[CH]C=CC1\"), Molecule(SMILES=\"C=C1C=C[CH]C1\"), Molecule(SMILES=\"[CH2]C1=CC=CC1\")], molecularWeight=(79.1198,'amu'))]),\n",
       "  {'d12': 1.21509, 'd13': 2.33131, 'd23': 1.11664}),\n",
       " (Reaction(reactants=[Species(label=\"C6H8-2\", molecule=[Molecule(SMILES=\"C=C1CC=CC1\")], molecularWeight=(80.1277,'amu')), Species(label=\"HO\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu'))], products=[Species(label=\"H2O\", molecule=[Molecule(SMILES=\"O\")], molecularWeight=(18.0153,'amu')), Species(label=\"C6H7-2\", molecule=[Molecule(SMILES=\"C=C1[CH]C=CC1\"), Molecule(SMILES=\"C=C1C=C[CH]C1\"), Molecule(SMILES=\"[CH2]C1=CC=CC1\")], molecularWeight=(79.1198,'amu'))]),\n",
       "  {'d12': 1.14278, 'd13': 2.6537, 'd23': 1.5609}),\n",
       " (Reaction(reactants=[Species(label=\"C6H8-2\", molecule=[Molecule(SMILES=\"C=C1CC=CC1\")], molecularWeight=(80.1277,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"H2O2\", molecule=[Molecule(SMILES=\"OO\")], molecularWeight=(34.0147,'amu')), Species(label=\"C6H7-2\", molecule=[Molecule(SMILES=\"C=C1[CH]C=CC1\"), Molecule(SMILES=\"C=C1C=C[CH]C1\"), Molecule(SMILES=\"[CH2]C1=CC=CC1\")], molecularWeight=(79.1198,'amu'))]),\n",
       "  {'d12': 1.25253, 'd13': 2.53945, 'd23': 1.30413}),\n",
       " (Reaction(reactants=[Species(label=\"C6H8-2\", molecule=[Molecule(SMILES=\"C=C1CC=CC1\")], molecularWeight=(80.1277,'amu')), Species(label=\"C3H3-2\", molecule=[Molecule(SMILES=\"C#C[CH2]\"), Molecule(SMILES=\"[CH]=C=C\")], molecularWeight=(39.0559,'amu'))], products=[Species(label=\"C3H4-1\", molecule=[Molecule(SMILES=\"C#CC\")], molecularWeight=(40.0639,'amu')), Species(label=\"C6H7-2\", molecule=[Molecule(SMILES=\"C=C1[CH]C=CC1\"), Molecule(SMILES=\"C=C1C=C[CH]C1\"), Molecule(SMILES=\"[CH2]C1=CC=CC1\")], molecularWeight=(79.1198,'amu'))]),\n",
       "  {'d12': 1.27154, 'd13': 2.71853, 'd23': 1.45419}),\n",
       " (Reaction(reactants=[Species(label=\"C6H8-2\", molecule=[Molecule(SMILES=\"C=C1CC=CC1\")], molecularWeight=(80.1277,'amu')), Species(label=\"C3H3\", molecule=[Molecule(SMILES=\"[CH]=C=C\"), Molecule(SMILES=\"C#C[CH2]\")], molecularWeight=(39.0559,'amu'))], products=[Species(label=\"C3H4\", molecule=[Molecule(SMILES=\"C=C=C\")], molecularWeight=(40.0639,'amu')), Species(label=\"C6H7-2\", molecule=[Molecule(SMILES=\"C=C1[CH]C=CC1\"), Molecule(SMILES=\"C=C1C=C[CH]C1\"), Molecule(SMILES=\"[CH2]C1=CC=CC1\")], molecularWeight=(79.1198,'amu'))]),\n",
       "  {'d12': 1.26587, 'd13': 2.71157, 'd23': 1.45239}),\n",
       " (Reaction(reactants=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"C2H3\", molecule=[Molecule(SMILES=\"[CH]=C\")], molecularWeight=(27.0452,'amu'))], products=[Species(label=\"C2H4\", molecule=[Molecule(SMILES=\"C=C\")], molecularWeight=(28.0532,'amu')), Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'))]),\n",
       "  {'d12': 0.875435, 'd13': 2.28904, 'd23': 1.41583}),\n",
       " (Reaction(reactants=[Species(label=\"HO\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu')), Species(label=\"C2H4\", molecule=[Molecule(SMILES=\"C=C\")], molecularWeight=(28.0532,'amu'))], products=[Species(label=\"H2O\", molecule=[Molecule(SMILES=\"O\")], molecularWeight=(18.0153,'amu')), Species(label=\"C2H3\", molecule=[Molecule(SMILES=\"[CH]=C\")], molecularWeight=(27.0452,'amu'))]),\n",
       "  {'d12': 1.19826, 'd13': 2.48347, 'd23': 1.30794}),\n",
       " (Reaction(reactants=[Species(label=\"HO2\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu')), Species(label=\"C2H3\", molecule=[Molecule(SMILES=\"[CH]=C\")], molecularWeight=(27.0452,'amu'))], products=[Species(label=\"C2H4\", molecule=[Molecule(SMILES=\"C=C\")], molecularWeight=(28.0532,'amu')), Species(label=\"O2\", molecule=[Molecule(SMILES=\"[O][O]\")], molecularWeight=(31.9988,'amu'))]),\n",
       "  {'d12': 1.03948, 'd13': 2.65148, 'd23': 1.64481}),\n",
       " (Reaction(reactants=[Species(label=\"H2O2\", molecule=[Molecule(SMILES=\"OO\")], molecularWeight=(34.0147,'amu')), Species(label=\"C2H3\", molecule=[Molecule(SMILES=\"[CH]=C\")], molecularWeight=(27.0452,'amu'))], products=[Species(label=\"C2H4\", molecule=[Molecule(SMILES=\"C=C\")], molecularWeight=(28.0532,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))]),\n",
       "  {'d12': 1.1138, 'd13': 2.50659, 'd23': 1.40308}),\n",
       " (Reaction(reactants=[Species(label=\"C6H5\", molecule=[Molecule(SMILES=\"[c]1ccccc1\")], molecularWeight=(77.1039,'amu')), Species(label=\"C2H4\", molecule=[Molecule(SMILES=\"C=C\")], molecularWeight=(28.0532,'amu'))], products=[Species(label=\"C6H6\", molecule=[Molecule(SMILES=\"c1ccccc1\")], molecularWeight=(78.1118,'amu')), Species(label=\"C2H3\", molecule=[Molecule(SMILES=\"[CH]=C\")], molecularWeight=(27.0452,'amu'))]),\n",
       "  {'d12': 1.31116, 'd13': 2.64253, 'd23': 1.33973}),\n",
       " (Reaction(reactants=[Species(label=\"C6H8\", molecule=[Molecule(SMILES=\"C=C1C=CCC1\")], molecularWeight=(80.1277,'amu')), Species(label=\"C2H3\", molecule=[Molecule(SMILES=\"[CH]=C\")], molecularWeight=(27.0452,'amu'))], products=[Species(label=\"C2H4\", molecule=[Molecule(SMILES=\"C=C\")], molecularWeight=(28.0532,'amu')), Species(label=\"C6H7\", molecule=[Molecule(SMILES=\"C=C1C=C[CH]C1\"), Molecule(SMILES=\"C=C1[CH]C=CC1\"), Molecule(SMILES=\"[CH2]C1=CC=CC1\")], molecularWeight=(79.1198,'amu'))]),\n",
       "  {'d12': 1.22123, 'd13': 2.7132, 'd23': 1.51519}),\n",
       " (Reaction(reactants=[Species(label=\"C6H8-1\", molecule=[Molecule(SMILES=\"C=C1C=CCC1\")], molecularWeight=(80.1277,'amu')), Species(label=\"C2H3\", molecule=[Molecule(SMILES=\"[CH]=C\")], molecularWeight=(27.0452,'amu'))], products=[Species(label=\"C2H4\", molecule=[Molecule(SMILES=\"C=C\")], molecularWeight=(28.0532,'amu')), Species(label=\"C6H7-1\", molecule=[Molecule(SMILES=\"C=C1[CH]CC=C1\"), Molecule(SMILES=\"[CH2]C1C=CCC=1\")], molecularWeight=(79.1198,'amu'))]),\n",
       "  {'d12': 1.21775, 'd13': 2.71729, 'd23': 1.50467}),\n",
       " (Reaction(reactants=[Species(label=\"C6H8-2\", molecule=[Molecule(SMILES=\"C=C1CC=CC1\")], molecularWeight=(80.1277,'amu')), Species(label=\"C2H3\", molecule=[Molecule(SMILES=\"[CH]=C\")], molecularWeight=(27.0452,'amu'))], products=[Species(label=\"C2H4\", molecule=[Molecule(SMILES=\"C=C\")], molecularWeight=(28.0532,'amu')), Species(label=\"C6H7-2\", molecule=[Molecule(SMILES=\"C=C1[CH]C=CC1\"), Molecule(SMILES=\"C=C1C=C[CH]C1\"), Molecule(SMILES=\"[CH2]C1=CC=CC1\")], molecularWeight=(79.1198,'amu'))]),\n",
       "  {'d12': 1.2049, 'd13': 2.75678, 'd23': 1.56363}),\n",
       " (Reaction(reactants=[Species(label=\"C3H3\", molecule=[Molecule(SMILES=\"[CH]=C=C\"), Molecule(SMILES=\"C#C[CH2]\")], molecularWeight=(39.0559,'amu')), Species(label=\"C3H6\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu'))], products=[Species(label=\"C3H4\", molecule=[Molecule(SMILES=\"C=C=C\")], molecularWeight=(40.0639,'amu')), Species(label=\"C3H5\", molecule=[Molecule(SMILES=\"[CH2]C=C\"), Molecule(SMILES=\"[CH2]C=C\")], molecularWeight=(41.0718,'amu'))]),\n",
       "  {'d12': 1.30549, 'd13': 2.68461, 'd23': 1.38273}),\n",
       " (Reaction(reactants=[Species(label=\"C3H4\", molecule=[Molecule(SMILES=\"C=C=C\")], molecularWeight=(40.0639,'amu')), Species(label=\"C2H3\", molecule=[Molecule(SMILES=\"[CH]=C\")], molecularWeight=(27.0452,'amu'))], products=[Species(label=\"C2H4\", molecule=[Molecule(SMILES=\"C=C\")], molecularWeight=(28.0532,'amu')), Species(label=\"C3H3\", molecule=[Molecule(SMILES=\"[CH]=C=C\"), Molecule(SMILES=\"C#C[CH2]\")], molecularWeight=(39.0559,'amu'))]),\n",
       "  {'d12': 1.25087, 'd13': 2.66446, 'd23': 1.42468}),\n",
       " (Reaction(reactants=[Species(label=\"C3H3-2\", molecule=[Molecule(SMILES=\"C#C[CH2]\"), Molecule(SMILES=\"[CH]=C=C\")], molecularWeight=(39.0559,'amu')), Species(label=\"C3H6\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu'))], products=[Species(label=\"C3H4-1\", molecule=[Molecule(SMILES=\"C#CC\")], molecularWeight=(40.0639,'amu')), Species(label=\"C3H5\", molecule=[Molecule(SMILES=\"[CH2]C=C\"), Molecule(SMILES=\"[CH2]C=C\")], molecularWeight=(41.0718,'amu'))]),\n",
       "  {'d12': 1.31908, 'd13': 2.70098, 'd23': 1.38408}),\n",
       " (Reaction(reactants=[Species(label=\"C2H\", molecule=[Molecule(SMILES=\"[C]#C\")], molecularWeight=(25.0293,'amu')), Species(label=\"C6H6\", molecule=[Molecule(SMILES=\"c1ccccc1\")], molecularWeight=(78.1118,'amu'))], products=[Species(label=\"C2H2\", molecule=[Molecule(SMILES=\"C#C\")], molecularWeight=(26.0373,'amu')), Species(label=\"C6H5\", molecule=[Molecule(SMILES=\"[c]1ccccc1\")], molecularWeight=(77.1039,'amu'))]),\n",
       "  {'d12': 1.13377, 'd13': 2.77186, 'd23': 1.64103}),\n",
       " (Reaction(reactants=[Species(label=\"C2H\", molecule=[Molecule(SMILES=\"[C]#C\")], molecularWeight=(25.0293,'amu')), Species(label=\"C6H8-1\", molecule=[Molecule(SMILES=\"C=C1C=CCC1\")], molecularWeight=(80.1277,'amu'))], products=[Species(label=\"C2H2\", molecule=[Molecule(SMILES=\"C#C\")], molecularWeight=(26.0373,'amu')), Species(label=\"C6H7-1\", molecule=[Molecule(SMILES=\"C=C1[CH]CC=C1\"), Molecule(SMILES=\"[CH2]C1C=CCC=1\")], molecularWeight=(79.1198,'amu'))]),\n",
       "  {'d12': 1.12895, 'd13': 2.80635, 'd23': 1.81579}),\n",
       " (Reaction(reactants=[Species(label=\"C2H\", molecule=[Molecule(SMILES=\"[C]#C\")], molecularWeight=(25.0293,'amu')), Species(label=\"C6H8\", molecule=[Molecule(SMILES=\"C=C1C=CCC1\")], molecularWeight=(80.1277,'amu'))], products=[Species(label=\"C2H2\", molecule=[Molecule(SMILES=\"C#C\")], molecularWeight=(26.0373,'amu')), Species(label=\"C6H7\", molecule=[Molecule(SMILES=\"C=C1C=C[CH]C1\"), Molecule(SMILES=\"C=C1[CH]C=CC1\"), Molecule(SMILES=\"[CH2]C1=CC=CC1\")], molecularWeight=(79.1198,'amu'))]),\n",
       "  {'d12': 1.11842, 'd13': 2.92561, 'd23': 1.92436}),\n",
       " (Reaction(reactants=[Species(label=\"C2H\", molecule=[Molecule(SMILES=\"[C]#C\")], molecularWeight=(25.0293,'amu')), Species(label=\"C2H4\", molecule=[Molecule(SMILES=\"C=C\")], molecularWeight=(28.0532,'amu'))], products=[Species(label=\"C2H2\", molecule=[Molecule(SMILES=\"C#C\")], molecularWeight=(26.0373,'amu')), Species(label=\"C2H3\", molecule=[Molecule(SMILES=\"[CH]=C\")], molecularWeight=(27.0452,'amu'))]),\n",
       "  {'d12': 1.1357, 'd13': 2.74708, 'd23': 1.63784}),\n",
       " (Reaction(reactants=[Species(label=\"HO2\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu')), Species(label=\"C3H5-1\", molecule=[Molecule(SMILES=\"[CH]=CC\")], molecularWeight=(41.0718,'amu'))], products=[Species(label=\"C3H6-1\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"O2\", molecule=[Molecule(SMILES=\"[O][O]\")], molecularWeight=(31.9988,'amu'))]),\n",
       "  {'d12': 1.03032, 'd13': 2.70779, 'd23': 1.69229}),\n",
       " (Reaction(reactants=[Species(label=\"H2O2\", molecule=[Molecule(SMILES=\"OO\")], molecularWeight=(34.0147,'amu')), Species(label=\"C3H5-1\", molecule=[Molecule(SMILES=\"[CH]=CC\")], molecularWeight=(41.0718,'amu'))], products=[Species(label=\"C3H6-1\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))]),\n",
       "  {'d12': 1.11246, 'd13': 2.50817, 'd23': 1.40439}),\n",
       " (Reaction(reactants=[Species(label=\"C6H5\", molecule=[Molecule(SMILES=\"[c]1ccccc1\")], molecularWeight=(77.1039,'amu')), Species(label=\"C3H6-1\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu'))], products=[Species(label=\"C6H6\", molecule=[Molecule(SMILES=\"c1ccccc1\")], molecularWeight=(78.1118,'amu')), Species(label=\"C3H5-1\", molecule=[Molecule(SMILES=\"[CH]=CC\")], molecularWeight=(41.0718,'amu'))]),\n",
       "  {'d12': 1.31533, 'd13': 2.64119, 'd23': 1.3329}),\n",
       " (Reaction(reactants=[Species(label=\"C6H8\", molecule=[Molecule(SMILES=\"C=C1C=CCC1\")], molecularWeight=(80.1277,'amu')), Species(label=\"C3H5-1\", molecule=[Molecule(SMILES=\"[CH]=CC\")], molecularWeight=(41.0718,'amu'))], products=[Species(label=\"C3H6-1\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"C6H7\", molecule=[Molecule(SMILES=\"C=C1C=C[CH]C1\"), Molecule(SMILES=\"C=C1[CH]C=CC1\"), Molecule(SMILES=\"[CH2]C1=CC=CC1\")], molecularWeight=(79.1198,'amu'))]),\n",
       "  {'d12': 1.21725, 'd13': 2.73396, 'd23': 1.52719}),\n",
       " (Reaction(reactants=[Species(label=\"C6H8-2\", molecule=[Molecule(SMILES=\"C=C1CC=CC1\")], molecularWeight=(80.1277,'amu')), Species(label=\"C3H5-1\", molecule=[Molecule(SMILES=\"[CH]=CC\")], molecularWeight=(41.0718,'amu'))], products=[Species(label=\"C3H6-1\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"C6H7-2\", molecule=[Molecule(SMILES=\"C=C1[CH]C=CC1\"), Molecule(SMILES=\"C=C1C=C[CH]C1\"), Molecule(SMILES=\"[CH2]C1=CC=CC1\")], molecularWeight=(79.1198,'amu'))]),\n",
       "  {'d12': 1.21065, 'd13': 2.75365, 'd23': 1.55054}),\n",
       " (Reaction(reactants=[Species(label=\"C3H4\", molecule=[Molecule(SMILES=\"C=C=C\")], molecularWeight=(40.0639,'amu')), Species(label=\"C3H5-1\", molecule=[Molecule(SMILES=\"[CH]=CC\")], molecularWeight=(41.0718,'amu'))], products=[Species(label=\"C3H6-1\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"C3H3\", molecule=[Molecule(SMILES=\"[CH]=C=C\"), Molecule(SMILES=\"C#C[CH2]\")], molecularWeight=(39.0559,'amu'))]),\n",
       "  {'d12': 1.25311, 'd13': 2.68089, 'd23': 1.42807}),\n",
       " (Reaction(reactants=[Species(label=\"C2H\", molecule=[Molecule(SMILES=\"[C]#C\")], molecularWeight=(25.0293,'amu')), Species(label=\"C3H6-1\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu'))], products=[Species(label=\"C2H2\", molecule=[Molecule(SMILES=\"C#C\")], molecularWeight=(26.0373,'amu')), Species(label=\"C3H5-1\", molecule=[Molecule(SMILES=\"[CH]=CC\")], molecularWeight=(41.0718,'amu'))]),\n",
       "  {'d12': 1.13352, 'd13': 2.782, 'd23': 1.6608}),\n",
       " (Reaction(reactants=[Species(label=\"HO2\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu')), Species(label=\"C3H5-2\", molecule=[Molecule(SMILES=\"C=[C]C\")], molecularWeight=(41.0718,'amu'))], products=[Species(label=\"C3H6-2\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"O2\", molecule=[Molecule(SMILES=\"[O][O]\")], molecularWeight=(31.9988,'amu'))]),\n",
       "  {'d12': 1.04109, 'd13': 2.67214, 'd23': 1.64509}),\n",
       " (Reaction(reactants=[Species(label=\"H2O2\", molecule=[Molecule(SMILES=\"OO\")], molecularWeight=(34.0147,'amu')), Species(label=\"C3H5-2\", molecule=[Molecule(SMILES=\"C=[C]C\")], molecularWeight=(41.0718,'amu'))], products=[Species(label=\"C3H6-2\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))]),\n",
       "  {'d12': 1.14267, 'd13': 2.50461, 'd23': 1.36766}),\n",
       " (Reaction(reactants=[Species(label=\"C6H5\", molecule=[Molecule(SMILES=\"[c]1ccccc1\")], molecularWeight=(77.1039,'amu')), Species(label=\"C3H6-2\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu'))], products=[Species(label=\"C6H6\", molecule=[Molecule(SMILES=\"c1ccccc1\")], molecularWeight=(78.1118,'amu')), Species(label=\"C3H5-2\", molecule=[Molecule(SMILES=\"C=[C]C\")], molecularWeight=(41.0718,'amu'))]),\n",
       "  {'d12': 1.28554, 'd13': 2.65879, 'd23': 1.37662}),\n",
       " (Reaction(reactants=[Species(label=\"C6H8-1\", molecule=[Molecule(SMILES=\"C=C1C=CCC1\")], molecularWeight=(80.1277,'amu')), Species(label=\"C3H5-2\", molecule=[Molecule(SMILES=\"C=[C]C\")], molecularWeight=(41.0718,'amu'))], products=[Species(label=\"C3H6-2\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"C6H7-1\", molecule=[Molecule(SMILES=\"C=C1[CH]CC=C1\"), Molecule(SMILES=\"[CH2]C1C=CCC=1\")], molecularWeight=(79.1198,'amu'))]),\n",
       "  {'d12': 1.23787, 'd13': 2.70705, 'd23': 1.47766}),\n",
       " (Reaction(reactants=[Species(label=\"C6H8-2\", molecule=[Molecule(SMILES=\"C=C1CC=CC1\")], molecularWeight=(80.1277,'amu')), Species(label=\"C3H5-2\", molecule=[Molecule(SMILES=\"C=[C]C\")], molecularWeight=(41.0718,'amu'))], products=[Species(label=\"C3H6-2\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"C6H7-2\", molecule=[Molecule(SMILES=\"C=C1[CH]C=CC1\"), Molecule(SMILES=\"C=C1C=C[CH]C1\"), Molecule(SMILES=\"[CH2]C1=CC=CC1\")], molecularWeight=(79.1198,'amu'))]),\n",
       "  {'d12': 1.22146, 'd13': 2.72915, 'd23': 1.52564}),\n",
       " (Reaction(reactants=[Species(label=\"C3H4\", molecule=[Molecule(SMILES=\"C=C=C\")], molecularWeight=(40.0639,'amu')), Species(label=\"C3H5-2\", molecule=[Molecule(SMILES=\"C=[C]C\")], molecularWeight=(41.0718,'amu'))], products=[Species(label=\"C3H6-2\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"C3H3\", molecule=[Molecule(SMILES=\"[CH]=C=C\"), Molecule(SMILES=\"C#C[CH2]\")], molecularWeight=(39.0559,'amu'))]),\n",
       "  {'d12': 1.27301, 'd13': 2.66332, 'd23': 1.39444}),\n",
       " (Reaction(reactants=[Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu')), Species(label=\"CH4\", molecule=[Molecule(SMILES=\"C\")], molecularWeight=(16.0425,'amu'))], products=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"CH3\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu'))]),\n",
       "  {'d12': 1.39367, 'd13': 2.28754, 'd23': 0.89387}),\n",
       " (Reaction(reactants=[Species(label=\"HO\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu')), Species(label=\"CH4\", molecule=[Molecule(SMILES=\"C\")], molecularWeight=(16.0425,'amu'))], products=[Species(label=\"H2O\", molecule=[Molecule(SMILES=\"O\")], molecularWeight=(18.0153,'amu')), Species(label=\"CH3\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu'))]),\n",
       "  {'d12': 1.18721, 'd13': 2.53015, 'd23': 1.34972}),\n",
       " (Reaction(reactants=[Species(label=\"HO2\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu')), Species(label=\"CH3\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu'))], products=[Species(label=\"CH4\", molecule=[Molecule(SMILES=\"C\")], molecularWeight=(16.0425,'amu')), Species(label=\"O2\", molecule=[Molecule(SMILES=\"[O][O]\")], molecularWeight=(31.9988,'amu'))]),\n",
       "  {'d12': 1.06293, 'd13': 2.63067, 'd23': 1.57678}),\n",
       " (Reaction(reactants=[Species(label=\"C6H5\", molecule=[Molecule(SMILES=\"[c]1ccccc1\")], molecularWeight=(77.1039,'amu')), Species(label=\"CH4\", molecule=[Molecule(SMILES=\"C\")], molecularWeight=(16.0425,'amu'))], products=[Species(label=\"C6H6\", molecule=[Molecule(SMILES=\"c1ccccc1\")], molecularWeight=(78.1118,'amu')), Species(label=\"CH3\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu'))]),\n",
       "  {'d12': 1.2924, 'd13': 2.66748, 'd23': 1.37511}),\n",
       " (Reaction(reactants=[Species(label=\"C6H8-2\", molecule=[Molecule(SMILES=\"C=C1CC=CC1\")], molecularWeight=(80.1277,'amu')), Species(label=\"CH3\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu'))], products=[Species(label=\"CH4\", molecule=[Molecule(SMILES=\"C\")], molecularWeight=(16.0425,'amu')), Species(label=\"C6H7-2\", molecule=[Molecule(SMILES=\"C=C1[CH]C=CC1\"), Molecule(SMILES=\"C=C1C=C[CH]C1\"), Molecule(SMILES=\"[CH2]C1=CC=CC1\")], molecularWeight=(79.1198,'amu'))]),\n",
       "  {'d12': 1.22886, 'd13': 2.74275, 'd23': 1.51722}),\n",
       " (Reaction(reactants=[Species(label=\"H2O2\", molecule=[Molecule(SMILES=\"OO\")], molecularWeight=(34.0147,'amu')), Species(label=\"C3H7\", molecule=[Molecule(SMILES=\"[CH2]CC\")], molecularWeight=(43.0877,'amu'))], products=[Species(label=\"C3H8\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))]),\n",
       "  {'d12': 1.17376, 'd13': 2.50779, 'd23': 1.33927}),\n",
       " (Reaction(reactants=[Species(label=\"C6H8-2\", molecule=[Molecule(SMILES=\"C=C1CC=CC1\")], molecularWeight=(80.1277,'amu')), Species(label=\"C3H7\", molecule=[Molecule(SMILES=\"[CH2]CC\")], molecularWeight=(43.0877,'amu'))], products=[Species(label=\"C3H8\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu')), Species(label=\"C6H7-2\", molecule=[Molecule(SMILES=\"C=C1[CH]C=CC1\"), Molecule(SMILES=\"C=C1C=C[CH]C1\"), Molecule(SMILES=\"[CH2]C1=CC=CC1\")], molecularWeight=(79.1198,'amu'))]),\n",
       "  {'d12': 1.24581, 'd13': 2.7249, 'd23': 1.49143}),\n",
       " (Reaction(reactants=[Species(label=\"C3H4\", molecule=[Molecule(SMILES=\"C=C=C\")], molecularWeight=(40.0639,'amu')), Species(label=\"C3H7\", molecule=[Molecule(SMILES=\"[CH2]CC\")], molecularWeight=(43.0877,'amu'))], products=[Species(label=\"C3H8\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu')), Species(label=\"C3H3\", molecule=[Molecule(SMILES=\"[CH]=C=C\"), Molecule(SMILES=\"C#C[CH2]\")], molecularWeight=(39.0559,'amu'))]),\n",
       "  {'d12': 1.30866, 'd13': 2.66791, 'd23': 1.36677}),\n",
       " (Reaction(reactants=[Species(label=\"H2O2\", molecule=[Molecule(SMILES=\"OO\")], molecularWeight=(34.0147,'amu')), Species(label=\"C3H7-1\", molecule=[Molecule(SMILES=\"C[CH]C\")], molecularWeight=(43.0877,'amu'))], products=[Species(label=\"C3H8-1\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))]),\n",
       "  {'d12': 1.20167, 'd13': 2.50733, 'd23': 1.31076}),\n",
       " (Reaction(reactants=[Species(label=\"C6H8\", molecule=[Molecule(SMILES=\"C=C1C=CCC1\")], molecularWeight=(80.1277,'amu')), Species(label=\"C3H7-1\", molecule=[Molecule(SMILES=\"C[CH]C\")], molecularWeight=(43.0877,'amu'))], products=[Species(label=\"C3H8-1\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu')), Species(label=\"C6H7\", molecule=[Molecule(SMILES=\"C=C1C=C[CH]C1\"), Molecule(SMILES=\"C=C1[CH]C=CC1\"), Molecule(SMILES=\"[CH2]C1=CC=CC1\")], molecularWeight=(79.1198,'amu'))]),\n",
       "  {'d12': 1.27756, 'd13': 2.70403, 'd23': 1.43905}),\n",
       " (Reaction(reactants=[Species(label=\"C6H8-1\", molecule=[Molecule(SMILES=\"C=C1C=CCC1\")], molecularWeight=(80.1277,'amu')), Species(label=\"C3H7-1\", molecule=[Molecule(SMILES=\"C[CH]C\")], molecularWeight=(43.0877,'amu'))], products=[Species(label=\"C3H8-1\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu')), Species(label=\"C6H7-1\", molecule=[Molecule(SMILES=\"C=C1[CH]CC=C1\"), Molecule(SMILES=\"[CH2]C1C=CCC=1\")], molecularWeight=(79.1198,'amu'))]),\n",
       "  {'d12': 1.28593, 'd13': 2.6921, 'd23': 1.41101}),\n",
       " (Reaction(reactants=[Species(label=\"C3H4\", molecule=[Molecule(SMILES=\"C=C=C\")], molecularWeight=(40.0639,'amu')), Species(label=\"C3H7-1\", molecule=[Molecule(SMILES=\"C[CH]C\")], molecularWeight=(43.0877,'amu'))], products=[Species(label=\"C3H8-1\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu')), Species(label=\"C3H3\", molecule=[Molecule(SMILES=\"[CH]=C=C\"), Molecule(SMILES=\"C#C[CH2]\")], molecularWeight=(39.0559,'amu'))]),\n",
       "  {'d12': 1.33117, 'd13': 2.66142, 'd23': 1.33751}),\n",
       " (Reaction(reactants=[Species(label=\"C2H\", molecule=[Molecule(SMILES=\"[C]#C\")], molecularWeight=(25.0293,'amu')), Species(label=\"C3H8-1\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu'))], products=[Species(label=\"C2H2\", molecule=[Molecule(SMILES=\"C#C\")], molecularWeight=(26.0373,'amu')), Species(label=\"C3H7-1\", molecule=[Molecule(SMILES=\"C[CH]C\")], molecularWeight=(43.0877,'amu'))]),\n",
       "  {'d12': 1.12062, 'd13': 2.84485, 'd23': 1.83964}),\n",
       " (Reaction(reactants=[Species(label=\"C3H5-1\", molecule=[Molecule(SMILES=\"[CH]=CC\")], molecularWeight=(41.0718,'amu')), Species(label=\"C3H6\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu'))], products=[Species(label=\"C3H6-1\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"C3H5\", molecule=[Molecule(SMILES=\"[CH2]C=C\"), Molecule(SMILES=\"[CH2]C=C\")], molecularWeight=(41.0718,'amu'))]),\n",
       "  {'d12': 1.238, 'd13': 2.72057, 'd23': 1.48294}),\n",
       " (Reaction(reactants=[Species(label=\"C3H5-2\", molecule=[Molecule(SMILES=\"C=[C]C\")], molecularWeight=(41.0718,'amu')), Species(label=\"C3H6\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu'))], products=[Species(label=\"C3H6-2\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"C3H5\", molecule=[Molecule(SMILES=\"[CH2]C=C\"), Molecule(SMILES=\"[CH2]C=C\")], molecularWeight=(41.0718,'amu'))]),\n",
       "  {'d12': 1.25432, 'd13': 2.70702, 'd23': 1.4568}),\n",
       " (Reaction(reactants=[Species(label=\"C3H5-1\", molecule=[Molecule(SMILES=\"[CH]=CC\")], molecularWeight=(41.0718,'amu')), Species(label=\"C2H4\", molecule=[Molecule(SMILES=\"C=C\")], molecularWeight=(28.0532,'amu'))], products=[Species(label=\"C3H6-1\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"C2H3\", molecule=[Molecule(SMILES=\"[CH]=C\")], molecularWeight=(27.0452,'amu'))]),\n",
       "  {'d12': 1.32017, 'd13': 2.63625, 'd23': 1.33047}),\n",
       " (Reaction(reactants=[Species(label=\"C3H6-2\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"C2H3\", molecule=[Molecule(SMILES=\"[CH]=C\")], molecularWeight=(27.0452,'amu'))], products=[Species(label=\"C2H4\", molecule=[Molecule(SMILES=\"C=C\")], molecularWeight=(28.0532,'amu')), Species(label=\"C3H5-2\", molecule=[Molecule(SMILES=\"C=[C]C\")], molecularWeight=(41.0718,'amu'))]),\n",
       "  {'d12': 1.3004, 'd13': 2.65083, 'd23': 1.36116}),\n",
       " (Reaction(reactants=[Species(label=\"C3H6\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"C2H3\", molecule=[Molecule(SMILES=\"[CH]=C\")], molecularWeight=(27.0452,'amu'))], products=[Species(label=\"C2H4\", molecule=[Molecule(SMILES=\"C=C\")], molecularWeight=(28.0532,'amu')), Species(label=\"C3H5\", molecule=[Molecule(SMILES=\"[CH2]C=C\"), Molecule(SMILES=\"[CH2]C=C\")], molecularWeight=(41.0718,'amu'))]),\n",
       "  {'d12': 1.23665, 'd13': 2.70715, 'd23': 1.47886}),\n",
       " (Reaction(reactants=[Species(label=\"C3H6-2\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"C3H5-1\", molecule=[Molecule(SMILES=\"[CH]=CC\")], molecularWeight=(41.0718,'amu'))], products=[Species(label=\"C3H6-1\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"C3H5-2\", molecule=[Molecule(SMILES=\"C=[C]C\")], molecularWeight=(41.0718,'amu'))]),\n",
       "  {'d12': 1.29405, 'd13': 2.64922, 'd23': 1.36623}),\n",
       " (Reaction(reactants=[Species(label=\"C3H5-1\", molecule=[Molecule(SMILES=\"[CH]=CC\")], molecularWeight=(41.0718,'amu')), Species(label=\"C3H8\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu'))], products=[Species(label=\"C3H6-1\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"C3H7\", molecule=[Molecule(SMILES=\"[CH2]CC\")], molecularWeight=(43.0877,'amu'))]),\n",
       "  {'d12': 1.27435, 'd13': 2.67949, 'd23': 1.40726}),\n",
       " (Reaction(reactants=[Species(label=\"C3H5-2\", molecule=[Molecule(SMILES=\"C=[C]C\")], molecularWeight=(41.0718,'amu')), Species(label=\"C3H8\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu'))], products=[Species(label=\"C3H6-2\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"C3H7\", molecule=[Molecule(SMILES=\"[CH2]CC\")], molecularWeight=(43.0877,'amu'))]),\n",
       "  {'d12': 1.30736, 'd13': 2.6748, 'd23': 1.37471}),\n",
       " (Reaction(reactants=[Species(label=\"C3H6\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"C3H7-1\", molecule=[Molecule(SMILES=\"C[CH]C\")], molecularWeight=(43.0877,'amu'))], products=[Species(label=\"C3H8-1\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu')), Species(label=\"C3H5\", molecule=[Molecule(SMILES=\"[CH2]C=C\"), Molecule(SMILES=\"[CH2]C=C\")], molecularWeight=(41.0718,'amu'))]),\n",
       "  {'d12': 1.2989, 'd13': 2.69039, 'd23': 1.40177}),\n",
       " (Reaction(reactants=[Species(label=\"C2H3\", molecule=[Molecule(SMILES=\"[CH]=C\")], molecularWeight=(27.0452,'amu')), Species(label=\"C3H8\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu'))], products=[Species(label=\"C2H4\", molecule=[Molecule(SMILES=\"C=C\")], molecularWeight=(28.0532,'amu')), Species(label=\"C3H7\", molecule=[Molecule(SMILES=\"[CH2]CC\")], molecularWeight=(43.0877,'amu'))]),\n",
       "  {'d12': 1.27912, 'd13': 2.68031, 'd23': 1.40281}),\n",
       " (Reaction(reactants=[Species(label=\"C2H3\", molecule=[Molecule(SMILES=\"[CH]=C\")], molecularWeight=(27.0452,'amu')), Species(label=\"C3H8-1\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu'))], products=[Species(label=\"C2H4\", molecule=[Molecule(SMILES=\"C=C\")], molecularWeight=(28.0532,'amu')), Species(label=\"C3H7-1\", molecule=[Molecule(SMILES=\"C[CH]C\")], molecularWeight=(43.0877,'amu'))]),\n",
       "  {'d12': 1.25852, 'd13': 2.68364, 'd23': 1.4322}),\n",
       " (Reaction(reactants=[Species(label=\"C2HO\", molecule=[Molecule(SMILES=\"[CH]=C=O\"), Molecule(SMILES=\"C#C[O]\")], molecularWeight=(41.0287,'amu')), Species(label=\"HO2\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"C2H2O\", molecule=[Molecule(SMILES=\"C=C=O\")], molecularWeight=(42.0367,'amu')), Species(label=\"O2\", molecule=[Molecule(SMILES=\"[O][O]\")], molecularWeight=(31.9988,'amu'))]),\n",
       "  {'d12': 1.08374, 'd13': 2.58042, 'd23': 1.51572}),\n",
       " (Reaction(reactants=[Species(label=\"C2H2O\", molecule=[Molecule(SMILES=\"C=C=O\")], molecularWeight=(42.0367,'amu')), Species(label=\"HO\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu'))], products=[Species(label=\"H2O\", molecule=[Molecule(SMILES=\"O\")], molecularWeight=(18.0153,'amu')), Species(label=\"C2HO\", molecule=[Molecule(SMILES=\"[CH]=C=O\"), Molecule(SMILES=\"C#C[O]\")], molecularWeight=(41.0287,'amu'))]),\n",
       "  {'d12': 1.20894, 'd13': 2.37828, 'd23': 1.28541}),\n",
       " (Reaction(reactants=[Species(label=\"C2HO\", molecule=[Molecule(SMILES=\"[CH]=C=O\"), Molecule(SMILES=\"C#C[O]\")], molecularWeight=(41.0287,'amu')), Species(label=\"H2O2\", molecule=[Molecule(SMILES=\"OO\")], molecularWeight=(34.0147,'amu'))], products=[Species(label=\"C2H2O\", molecule=[Molecule(SMILES=\"C=C=O\")], molecularWeight=(42.0367,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))]),\n",
       "  {'d12': 1.13828, 'd13': 2.43193, 'd23': 1.36667}),\n",
       " (Reaction(reactants=[Species(label=\"C2HO\", molecule=[Molecule(SMILES=\"[CH]=C=O\"), Molecule(SMILES=\"C#C[O]\")], molecularWeight=(41.0287,'amu')), Species(label=\"C3H6\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu'))], products=[Species(label=\"C2H2O\", molecule=[Molecule(SMILES=\"C=C=O\")], molecularWeight=(42.0367,'amu')), Species(label=\"C3H5\", molecule=[Molecule(SMILES=\"[CH2]C=C\"), Molecule(SMILES=\"[CH2]C=C\")], molecularWeight=(41.0718,'amu'))]),\n",
       "  {'d12': 1.21615, 'd13': 2.67111, 'd23': 1.46309}),\n",
       " (Reaction(reactants=[Species(label=\"C2HO\", molecule=[Molecule(SMILES=\"[CH]=C=O\"), Molecule(SMILES=\"C#C[O]\")], molecularWeight=(41.0287,'amu')), Species(label=\"C6H8-1\", molecule=[Molecule(SMILES=\"C=C1C=CCC1\")], molecularWeight=(80.1277,'amu'))], products=[Species(label=\"C2H2O\", molecule=[Molecule(SMILES=\"C=C=O\")], molecularWeight=(42.0367,'amu')), Species(label=\"C6H7-1\", molecule=[Molecule(SMILES=\"C=C1[CH]CC=C1\"), Molecule(SMILES=\"[CH2]C1C=CCC=1\")], molecularWeight=(79.1198,'amu'))]),\n",
       "  {'d12': 1.20339, 'd13': 2.68918, 'd23': 1.5019}),\n",
       " (Reaction(reactants=[Species(label=\"C2HO\", molecule=[Molecule(SMILES=\"[CH]=C=O\"), Molecule(SMILES=\"C#C[O]\")], molecularWeight=(41.0287,'amu')), Species(label=\"C6H8-2\", molecule=[Molecule(SMILES=\"C=C1CC=CC1\")], molecularWeight=(80.1277,'amu'))], products=[Species(label=\"C2H2O\", molecule=[Molecule(SMILES=\"C=C=O\")], molecularWeight=(42.0367,'amu')), Species(label=\"C6H7-2\", molecule=[Molecule(SMILES=\"C=C1[CH]C=CC1\"), Molecule(SMILES=\"C=C1C=C[CH]C1\"), Molecule(SMILES=\"[CH2]C1=CC=CC1\")], molecularWeight=(79.1198,'amu'))]),\n",
       "  {'d12': 1.19207, 'd13': 2.72322, 'd23': 1.56813}),\n",
       " (Reaction(reactants=[Species(label=\"C2HO\", molecule=[Molecule(SMILES=\"[CH]=C=O\"), Molecule(SMILES=\"C#C[O]\")], molecularWeight=(41.0287,'amu')), Species(label=\"C6H8\", molecule=[Molecule(SMILES=\"C=C1C=CCC1\")], molecularWeight=(80.1277,'amu'))], products=[Species(label=\"C2H2O\", molecule=[Molecule(SMILES=\"C=C=O\")], molecularWeight=(42.0367,'amu')), Species(label=\"C6H7\", molecule=[Molecule(SMILES=\"C=C1C=C[CH]C1\"), Molecule(SMILES=\"C=C1[CH]C=CC1\"), Molecule(SMILES=\"[CH2]C1=CC=CC1\")], molecularWeight=(79.1198,'amu'))]),\n",
       "  {'d12': 1.19879, 'd13': 2.70826, 'd23': 1.54305}),\n",
       " (Reaction(reactants=[Species(label=\"C2HO\", molecule=[Molecule(SMILES=\"[CH]=C=O\"), Molecule(SMILES=\"C#C[O]\")], molecularWeight=(41.0287,'amu')), Species(label=\"CH4\", molecule=[Molecule(SMILES=\"C\")], molecularWeight=(16.0425,'amu'))], products=[Species(label=\"C2H2O\", molecule=[Molecule(SMILES=\"C=C=O\")], molecularWeight=(42.0367,'amu')), Species(label=\"CH3\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu'))]),\n",
       "  {'d12': 1.30622, 'd13': 2.62821, 'd23': 1.32292}),\n",
       " (Reaction(reactants=[Species(label=\"C2HO\", molecule=[Molecule(SMILES=\"[CH]=C=O\"), Molecule(SMILES=\"C#C[O]\")], molecularWeight=(41.0287,'amu')), Species(label=\"C3H8\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu'))], products=[Species(label=\"C2H2O\", molecule=[Molecule(SMILES=\"C=C=O\")], molecularWeight=(42.0367,'amu')), Species(label=\"C3H7\", molecule=[Molecule(SMILES=\"[CH2]CC\")], molecularWeight=(43.0877,'amu'))]),\n",
       "  {'d12': 1.26828, 'd13': 2.63862, 'd23': 1.37254}),\n",
       " (Reaction(reactants=[Species(label=\"C2HO\", molecule=[Molecule(SMILES=\"[CH]=C=O\"), Molecule(SMILES=\"C#C[O]\")], molecularWeight=(41.0287,'amu')), Species(label=\"C3H8-1\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu'))], products=[Species(label=\"C2H2O\", molecule=[Molecule(SMILES=\"C=C=O\")], molecularWeight=(42.0367,'amu')), Species(label=\"C3H7-1\", molecule=[Molecule(SMILES=\"C[CH]C\")], molecularWeight=(43.0877,'amu'))]),\n",
       "  {'d12': 1.23012, 'd13': 2.64379, 'd23': 1.4223}),\n",
       " (Reaction(reactants=[Species(label=\"CHO\", molecule=[Molecule(SMILES=\"[CH]=O\")], molecularWeight=(29.018,'amu')), Species(label=\"HO2\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"CH2O\", molecule=[Molecule(SMILES=\"C=O\")], molecularWeight=(30.026,'amu')), Species(label=\"O2\", molecule=[Molecule(SMILES=\"[O][O]\")], molecularWeight=(31.9988,'amu'))]),\n",
       "  {'d12': 1.13702, 'd13': 2.52224, 'd23': 1.46132}),\n",
       " (Reaction(reactants=[Species(label=\"CH2O\", molecule=[Molecule(SMILES=\"C=O\")], molecularWeight=(30.026,'amu')), Species(label=\"C7H13O\", molecule=[Molecule(SMILES=\"C[C](C)C(=O)C(C)C\"), Molecule(SMILES=\"CC(C)=C([O])C(C)C\")], molecularWeight=(113.178,'amu'))], products=[Species(label=\"C7H14O\", molecule=[Molecule(SMILES=\"CC(C)C(=O)C(C)C\")], molecularWeight=(114.185,'amu')), Species(label=\"CHO\", molecule=[Molecule(SMILES=\"[CH]=O\")], molecularWeight=(29.018,'amu'))]),\n",
       "  {'d12': 1.38352, 'd13': 2.70046, 'd23': 1.34343}),\n",
       " (Reaction(reactants=[Species(label=\"CH2O\", molecule=[Molecule(SMILES=\"C=O\")], molecularWeight=(30.026,'amu')), Species(label=\"C7H13O-1\", molecule=[Molecule(SMILES=\"[CH2]C(C)C(=O)C(C)C\")], molecularWeight=(113.178,'amu'))], products=[Species(label=\"C7H14O-1\", molecule=[Molecule(SMILES=\"CC(C)C(=O)C(C)C\")], molecularWeight=(114.185,'amu')), Species(label=\"CHO\", molecule=[Molecule(SMILES=\"[CH]=O\")], molecularWeight=(29.018,'amu'))]),\n",
       "  {'d12': 1.28896, 'd13': 2.71347, 'd23': 1.44639}),\n",
       " (Reaction(reactants=[Species(label=\"CHO\", molecule=[Molecule(SMILES=\"[CH]=O\")], molecularWeight=(29.018,'amu')), Species(label=\"H2O2\", molecule=[Molecule(SMILES=\"OO\")], molecularWeight=(34.0147,'amu'))], products=[Species(label=\"CH2O\", molecule=[Molecule(SMILES=\"C=O\")], molecularWeight=(30.026,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))]),\n",
       "  {'d12': 1.27438, 'd13': 2.50503, 'd23': 1.26913}),\n",
       " (Reaction(reactants=[Species(label=\"CH2O\", molecule=[Molecule(SMILES=\"C=O\")], molecularWeight=(30.026,'amu')), Species(label=\"C3H3\", molecule=[Molecule(SMILES=\"[CH]=C=C\"), Molecule(SMILES=\"C#C[CH2]\")], molecularWeight=(39.0559,'amu'))], products=[Species(label=\"C3H4\", molecule=[Molecule(SMILES=\"C=C=C\")], molecularWeight=(40.0639,'amu')), Species(label=\"CHO\", molecule=[Molecule(SMILES=\"[CH]=O\")], molecularWeight=(29.018,'amu'))]),\n",
       "  {'d12': 1.31001, 'd13': 2.69203, 'd23': 1.39946}),\n",
       " (Reaction(reactants=[Species(label=\"CH2O\", molecule=[Molecule(SMILES=\"C=O\")], molecularWeight=(30.026,'amu')), Species(label=\"C6H5\", molecule=[Molecule(SMILES=\"[c]1ccccc1\")], molecularWeight=(77.1039,'amu'))], products=[Species(label=\"C6H6\", molecule=[Molecule(SMILES=\"c1ccccc1\")], molecularWeight=(78.1118,'amu')), Species(label=\"CHO\", molecule=[Molecule(SMILES=\"[CH]=O\")], molecularWeight=(29.018,'amu'))]),\n",
       "  {'d12': 1.23244, 'd13': 2.7239, 'd23': 1.51853}),\n",
       " (Reaction(reactants=[Species(label=\"CHO\", molecule=[Molecule(SMILES=\"[CH]=O\")], molecularWeight=(29.018,'amu')), Species(label=\"C6H8-1\", molecule=[Molecule(SMILES=\"C=C1C=CCC1\")], molecularWeight=(80.1277,'amu'))], products=[Species(label=\"CH2O\", molecule=[Molecule(SMILES=\"C=O\")], molecularWeight=(30.026,'amu')), Species(label=\"C6H7-1\", molecule=[Molecule(SMILES=\"C=C1[CH]CC=C1\"), Molecule(SMILES=\"[CH2]C1C=CCC=1\")], molecularWeight=(79.1198,'amu'))]),\n",
       "  {'d12': 1.35064, 'd13': 2.69115, 'd23': 1.3732}),\n",
       " (Reaction(reactants=[Species(label=\"CHO\", molecule=[Molecule(SMILES=\"[CH]=O\")], molecularWeight=(29.018,'amu')), Species(label=\"C6H8-2\", molecule=[Molecule(SMILES=\"C=C1CC=CC1\")], molecularWeight=(80.1277,'amu'))], products=[Species(label=\"CH2O\", molecule=[Molecule(SMILES=\"C=O\")], molecularWeight=(30.026,'amu')), Species(label=\"C6H7-2\", molecule=[Molecule(SMILES=\"C=C1[CH]C=CC1\"), Molecule(SMILES=\"C=C1C=C[CH]C1\"), Molecule(SMILES=\"[CH2]C1=CC=CC1\")], molecularWeight=(79.1198,'amu'))]),\n",
       "  {'d12': 1.31218, 'd13': 2.70729, 'd23': 1.43643}),\n",
       " (Reaction(reactants=[Species(label=\"CHO\", molecule=[Molecule(SMILES=\"[CH]=O\")], molecularWeight=(29.018,'amu')), Species(label=\"C6H8\", molecule=[Molecule(SMILES=\"C=C1C=CCC1\")], molecularWeight=(80.1277,'amu'))], products=[Species(label=\"CH2O\", molecule=[Molecule(SMILES=\"C=O\")], molecularWeight=(30.026,'amu')), Species(label=\"C6H7\", molecule=[Molecule(SMILES=\"C=C1C=C[CH]C1\"), Molecule(SMILES=\"C=C1[CH]C=CC1\"), Molecule(SMILES=\"[CH2]C1=CC=CC1\")], molecularWeight=(79.1198,'amu'))]),\n",
       "  {'d12': 1.32975, 'd13': 2.71528, 'd23': 1.41139}),\n",
       " (Reaction(reactants=[Species(label=\"CH2O\", molecule=[Molecule(SMILES=\"C=O\")], molecularWeight=(30.026,'amu')), Species(label=\"C3H5-2\", molecule=[Molecule(SMILES=\"C=[C]C\")], molecularWeight=(41.0718,'amu'))], products=[Species(label=\"C3H6-2\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"CHO\", molecule=[Molecule(SMILES=\"[CH]=O\")], molecularWeight=(29.018,'amu'))]),\n",
       "  {'d12': 1.26216, 'd13': 2.72997, 'd23': 1.47526}),\n",
       " (Reaction(reactants=[Species(label=\"CH2O\", molecule=[Molecule(SMILES=\"C=O\")], molecularWeight=(30.026,'amu')), Species(label=\"CH3\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu'))], products=[Species(label=\"CH4\", molecule=[Molecule(SMILES=\"C\")], molecularWeight=(16.0425,'amu')), Species(label=\"CHO\", molecule=[Molecule(SMILES=\"[CH]=O\")], molecularWeight=(29.018,'amu'))]),\n",
       "  {'d12': 1.2668, 'd13': 2.74286, 'd23': 1.47729}),\n",
       " (Reaction(reactants=[Species(label=\"CH2O\", molecule=[Molecule(SMILES=\"C=O\")], molecularWeight=(30.026,'amu')), Species(label=\"C3H7-1\", molecule=[Molecule(SMILES=\"C[CH]C\")], molecularWeight=(43.0877,'amu'))], products=[Species(label=\"C3H8-1\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu')), Species(label=\"CHO\", molecule=[Molecule(SMILES=\"[CH]=O\")], molecularWeight=(29.018,'amu'))]),\n",
       "  {'d12': 1.31562, 'd13': 2.69363, 'd23': 1.41644}),\n",
       " (Reaction(reactants=[Species(label=\"CH3O\", molecule=[Molecule(SMILES=\"[CH2]O\")], molecularWeight=(31.0339,'amu')), Species(label=\"HO2\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"CH4O\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu')), Species(label=\"O2\", molecule=[Molecule(SMILES=\"[O][O]\")], molecularWeight=(31.9988,'amu'))]),\n",
       "  {'d12': 1.12284, 'd13': 2.54708, 'd23': 1.48263}),\n",
       " (Reaction(reactants=[Species(label=\"CH4O\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu')), Species(label=\"HO\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu'))], products=[Species(label=\"H2O\", molecule=[Molecule(SMILES=\"O\")], molecularWeight=(18.0153,'amu')), Species(label=\"CH3O\", molecule=[Molecule(SMILES=\"[CH2]O\")], molecularWeight=(31.0339,'amu'))]),\n",
       "  {'d12': 1.15063, 'd13': 2.57058, 'd23': 1.50472}),\n",
       " (Reaction(reactants=[Species(label=\"CH4O\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu')), Species(label=\"C6H5\", molecule=[Molecule(SMILES=\"[c]1ccccc1\")], molecularWeight=(77.1039,'amu'))], products=[Species(label=\"C6H6\", molecule=[Molecule(SMILES=\"c1ccccc1\")], molecularWeight=(78.1118,'amu')), Species(label=\"CH3O\", molecule=[Molecule(SMILES=\"[CH2]O\")], molecularWeight=(31.0339,'amu'))]),\n",
       "  {'d12': 1.25056, 'd13': 2.68233, 'd23': 1.45716}),\n",
       " (Reaction(reactants=[Species(label=\"CH3O\", molecule=[Molecule(SMILES=\"[CH2]O\")], molecularWeight=(31.0339,'amu')), Species(label=\"C3H6\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu'))], products=[Species(label=\"CH4O\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu')), Species(label=\"C3H5\", molecule=[Molecule(SMILES=\"[CH2]C=C\"), Molecule(SMILES=\"[CH2]C=C\")], molecularWeight=(41.0718,'amu'))]),\n",
       "  {'d12': 1.32359, 'd13': 2.67219, 'd23': 1.39238}),\n",
       " (Reaction(reactants=[Species(label=\"CH3O\", molecule=[Molecule(SMILES=\"[CH2]O\")], molecularWeight=(31.0339,'amu')), Species(label=\"C6H8-1\", molecule=[Molecule(SMILES=\"C=C1C=CCC1\")], molecularWeight=(80.1277,'amu'))], products=[Species(label=\"CH4O\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu')), Species(label=\"C6H7-1\", molecule=[Molecule(SMILES=\"C=C1[CH]CC=C1\"), Molecule(SMILES=\"[CH2]C1C=CCC=1\")], molecularWeight=(79.1198,'amu'))]),\n",
       "  {'d12': 1.31014, 'd13': 2.68538, 'd23': 1.40064}),\n",
       " (Reaction(reactants=[Species(label=\"CH3O\", molecule=[Molecule(SMILES=\"[CH2]O\")], molecularWeight=(31.0339,'amu')), Species(label=\"C6H8-2\", molecule=[Molecule(SMILES=\"C=C1CC=CC1\")], molecularWeight=(80.1277,'amu'))], products=[Species(label=\"CH4O\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu')), Species(label=\"C6H7-2\", molecule=[Molecule(SMILES=\"C=C1[CH]C=CC1\"), Molecule(SMILES=\"C=C1C=C[CH]C1\"), Molecule(SMILES=\"[CH2]C1=CC=CC1\")], molecularWeight=(79.1198,'amu'))]),\n",
       "  {'d12': 1.27727, 'd13': 2.70354, 'd23': 1.46371}),\n",
       " (Reaction(reactants=[Species(label=\"CH3O\", molecule=[Molecule(SMILES=\"[CH2]O\")], molecularWeight=(31.0339,'amu')), Species(label=\"C6H8\", molecule=[Molecule(SMILES=\"C=C1C=CCC1\")], molecularWeight=(80.1277,'amu'))], products=[Species(label=\"CH4O\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu')), Species(label=\"C6H7\", molecule=[Molecule(SMILES=\"C=C1C=C[CH]C1\"), Molecule(SMILES=\"C=C1[CH]C=CC1\"), Molecule(SMILES=\"[CH2]C1=CC=CC1\")], molecularWeight=(79.1198,'amu'))]),\n",
       "  {'d12': 1.3068, 'd13': 2.69787, 'd23': 1.43159}),\n",
       " (Reaction(reactants=[Species(label=\"CH4O\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu')), Species(label=\"C2H3\", molecule=[Molecule(SMILES=\"[CH]=C\")], molecularWeight=(27.0452,'amu'))], products=[Species(label=\"C2H4\", molecule=[Molecule(SMILES=\"C=C\")], molecularWeight=(28.0532,'amu')), Species(label=\"CH3O\", molecule=[Molecule(SMILES=\"[CH2]O\")], molecularWeight=(31.0339,'amu'))]),\n",
       "  {'d12': 1.26318, 'd13': 2.67317, 'd23': 1.44012}),\n",
       " (Reaction(reactants=[Species(label=\"CH4O\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu')), Species(label=\"C3H5-2\", molecule=[Molecule(SMILES=\"C=[C]C\")], molecularWeight=(41.0718,'amu'))], products=[Species(label=\"C3H6-2\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"CH3O\", molecule=[Molecule(SMILES=\"[CH2]O\")], molecularWeight=(31.0339,'amu'))]),\n",
       "  {'d12': 1.28156, 'd13': 2.67526, 'd23': 1.41572}),\n",
       " (Reaction(reactants=[Species(label=\"CH4O\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu')), Species(label=\"CH3\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu'))], products=[Species(label=\"CH4\", molecule=[Molecule(SMILES=\"C\")], molecularWeight=(16.0425,'amu')), Species(label=\"CH3O\", molecule=[Molecule(SMILES=\"[CH2]O\")], molecularWeight=(31.0339,'amu'))]),\n",
       "  {'d12': 1.28625, 'd13': 2.70078, 'd23': 1.41933}),\n",
       " (Reaction(reactants=[Species(label=\"CH4O\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu')), Species(label=\"C3H7\", molecule=[Molecule(SMILES=\"[CH2]CC\")], molecularWeight=(43.0877,'amu'))], products=[Species(label=\"C3H8\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu')), Species(label=\"CH3O\", molecule=[Molecule(SMILES=\"[CH2]O\")], molecularWeight=(31.0339,'amu'))]),\n",
       "  {'d12': 1.3141, 'd13': 2.68879, 'd23': 1.39091}),\n",
       " (Reaction(reactants=[Species(label=\"CH4O\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu')), Species(label=\"C3H7-1\", molecule=[Molecule(SMILES=\"C[CH]C\")], molecularWeight=(43.0877,'amu'))], products=[Species(label=\"C3H8-1\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu')), Species(label=\"CH3O\", molecule=[Molecule(SMILES=\"[CH2]O\")], molecularWeight=(31.0339,'amu'))]),\n",
       "  {'d12': 1.34136, 'd13': 2.67914, 'd23': 1.36275}),\n",
       " (Reaction(reactants=[Species(label=\"C7H14O-1\", molecule=[Molecule(SMILES=\"CC(C)C(=O)C(C)C\")], molecularWeight=(114.185,'amu')), Species(label=\"CH2\", molecule=[Molecule(SMILES=\"[CH2]\")], molecularWeight=(14.0266,'amu'))], products=[Species(label=\"CH3-1\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu')), Species(label=\"C7H13O-1\", molecule=[Molecule(SMILES=\"[CH2]C(C)C(=O)C(C)C\")], molecularWeight=(113.178,'amu'))]),\n",
       "  {'d12': 1.304, 'd13': 2.65247, 'd23': 1.36244}),\n",
       " (Reaction(reactants=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"CH2\", molecule=[Molecule(SMILES=\"[CH2]\")], molecularWeight=(14.0266,'amu'))], products=[Species(label=\"CH3-1\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu')), Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'))]),\n",
       "  {'d12': 0.893488, 'd13': 2.2681, 'd23': 1.37462}),\n",
       " (Reaction(reactants=[Species(label=\"HO2\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu')), Species(label=\"CH2\", molecule=[Molecule(SMILES=\"[CH2]\")], molecularWeight=(14.0266,'amu'))], products=[Species(label=\"CH3-1\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu')), Species(label=\"O2\", molecule=[Molecule(SMILES=\"[O][O]\")], molecularWeight=(31.9988,'amu'))]),\n",
       "  {'d12': 1.04106, 'd13': 2.65255, 'd23': 1.62095}),\n",
       " (Reaction(reactants=[Species(label=\"C6H8-2\", molecule=[Molecule(SMILES=\"C=C1CC=CC1\")], molecularWeight=(80.1277,'amu')), Species(label=\"CH2\", molecule=[Molecule(SMILES=\"[CH2]\")], molecularWeight=(14.0266,'amu'))], products=[Species(label=\"CH3-1\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu')), Species(label=\"C6H7-2\", molecule=[Molecule(SMILES=\"C=C1[CH]C=CC1\"), Molecule(SMILES=\"C=C1C=C[CH]C1\"), Molecule(SMILES=\"[CH2]C1=CC=CC1\")], molecularWeight=(79.1198,'amu'))]),\n",
       "  {'d12': 1.21541, 'd13': 2.72728, 'd23': 1.51602}),\n",
       " (Reaction(reactants=[Species(label=\"C3H4-1\", molecule=[Molecule(SMILES=\"C#CC\")], molecularWeight=(40.0639,'amu')), Species(label=\"CH2\", molecule=[Molecule(SMILES=\"[CH2]\")], molecularWeight=(14.0266,'amu'))], products=[Species(label=\"CH3-1\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu')), Species(label=\"C3H3-2\", molecule=[Molecule(SMILES=\"C#C[CH2]\"), Molecule(SMILES=\"[CH]=C=C\")], molecularWeight=(39.0559,'amu'))]),\n",
       "  {'d12': 1.26532, 'd13': 2.6758, 'd23': 1.41049}),\n",
       " (Reaction(reactants=[Species(label=\"C2H\", molecule=[Molecule(SMILES=\"[C]#C\")], molecularWeight=(25.0293,'amu')), Species(label=\"C3H3-1\", molecule=[Molecule(SMILES=\"C#C[CH2]\"), Molecule(SMILES=\"[CH]=C=C\")], molecularWeight=(39.0559,'amu'))], products=[Species(label=\"C2H2\", molecule=[Molecule(SMILES=\"C#C\")], molecularWeight=(26.0373,'amu')), Species(label=\"C3H2\", molecule=[Molecule(SMILES=\"[CH]C#C\"), Molecule(SMILES=\"[CH]=C=[CH]\"), Molecule(SMILES=\"[CH]C#C\")], molecularWeight=(38.048,'amu'))]),\n",
       "  {'d12': 1.12253, 'd13': 2.83796, 'd23': 1.71577}),\n",
       " (Reaction(reactants=[Species(label=\"CH4\", molecule=[Molecule(SMILES=\"C\")], molecularWeight=(16.0425,'amu')), Species(label=\"O\", molecule=[Molecule(SMILES=\"[O]\")], molecularWeight=(15.9994,'amu'))], products=[Species(label=\"HO-1\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu')), Species(label=\"CH3\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu'))]),\n",
       "  {'d12': 1.31451, 'd13': 2.5001, 'd23': 1.18564}),\n",
       " (Reaction(reactants=[Species(label=\"C2H5O\", molecule=[Molecule(SMILES=\"C[CH]O\")], molecularWeight=(45.0605,'amu')), Species(label=\"HO2\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"C2H6O\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"O2\", molecule=[Molecule(SMILES=\"[O][O]\")], molecularWeight=(31.9988,'amu'))]),\n",
       "  {'d12': 1.13544, 'd13': 2.54805, 'd23': 1.46401}),\n",
       " (Reaction(reactants=[Species(label=\"C2H6O-1\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"O\", molecule=[Molecule(SMILES=\"[O]\")], molecularWeight=(15.9994,'amu'))], products=[Species(label=\"HO-1\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu')), Species(label=\"C2H5O-1\", molecule=[Molecule(SMILES=\"[CH2]CO\")], molecularWeight=(45.0605,'amu'))]),\n",
       "  {'d12': 1.28296, 'd13': 2.4907, 'd23': 1.23278}),\n",
       " (Reaction(reactants=[Species(label=\"C2H6O-1\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"HO\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu'))], products=[Species(label=\"H2O\", molecule=[Molecule(SMILES=\"O\")], molecularWeight=(18.0153,'amu')), Species(label=\"C2H5O-1\", molecule=[Molecule(SMILES=\"[CH2]CO\")], molecularWeight=(45.0605,'amu'))]),\n",
       "  {'d12': 1.17282, 'd13': 2.56055, 'd23': 1.39273}),\n",
       " (Reaction(reactants=[Species(label=\"C2H6O-2\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"HO\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu'))], products=[Species(label=\"H2O\", molecule=[Molecule(SMILES=\"O\")], molecularWeight=(18.0153,'amu')), Species(label=\"C2H5O-2\", molecule=[Molecule(SMILES=\"CC[O]\")], molecularWeight=(45.0605,'amu'))]),\n",
       "  {'d12': 1.05464, 'd13': 2.25495, 'd23': 1.30097}),\n",
       " (Reaction(reactants=[Species(label=\"C2H5O-1\", molecule=[Molecule(SMILES=\"[CH2]CO\")], molecularWeight=(45.0605,'amu')), Species(label=\"H2O2\", molecule=[Molecule(SMILES=\"OO\")], molecularWeight=(34.0147,'amu'))], products=[Species(label=\"C2H6O-1\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))]),\n",
       "  {'d12': 1.18908, 'd13': 2.50813, 'd23': 1.32482}),\n",
       " (Reaction(reactants=[Species(label=\"C2H5O-2\", molecule=[Molecule(SMILES=\"CC[O]\")], molecularWeight=(45.0605,'amu')), Species(label=\"H2O2\", molecule=[Molecule(SMILES=\"OO\")], molecularWeight=(34.0147,'amu'))], products=[Species(label=\"C2H6O-2\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))]),\n",
       "  {'d12': 1.0907, 'd13': 2.34208, 'd23': 1.26753}),\n",
       " (Reaction(reactants=[Species(label=\"C2H5O\", molecule=[Molecule(SMILES=\"C[CH]O\")], molecularWeight=(45.0605,'amu')), Species(label=\"C3H4-1\", molecule=[Molecule(SMILES=\"C#CC\")], molecularWeight=(40.0639,'amu'))], products=[Species(label=\"C2H6O\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C3H3-2\", molecule=[Molecule(SMILES=\"C#C[CH2]\"), Molecule(SMILES=\"[CH]=C=C\")], molecularWeight=(39.0559,'amu'))]),\n",
       "  {'d12': 1.37417, 'd13': 2.67587, 'd23': 1.33628}),\n",
       " (Reaction(reactants=[Species(label=\"C2H5O-1\", molecule=[Molecule(SMILES=\"[CH2]CO\")], molecularWeight=(45.0605,'amu')), Species(label=\"C3H4\", molecule=[Molecule(SMILES=\"C=C=C\")], molecularWeight=(40.0639,'amu'))], products=[Species(label=\"C2H6O-1\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C3H3\", molecule=[Molecule(SMILES=\"[CH]=C=C\"), Molecule(SMILES=\"C#C[CH2]\")], molecularWeight=(39.0559,'amu'))]),\n",
       "  {'d12': 1.28916, 'd13': 2.66232, 'd23': 1.38}),\n",
       " (Reaction(reactants=[Species(label=\"C2H5O\", molecule=[Molecule(SMILES=\"C[CH]O\")], molecularWeight=(45.0605,'amu')), Species(label=\"C3H4\", molecule=[Molecule(SMILES=\"C=C=C\")], molecularWeight=(40.0639,'amu'))], products=[Species(label=\"C2H6O\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C3H3\", molecule=[Molecule(SMILES=\"[CH]=C=C\"), Molecule(SMILES=\"C#C[CH2]\")], molecularWeight=(39.0559,'amu'))]),\n",
       "  {'d12': 1.37262, 'd13': 2.64429, 'd23': 1.32124}),\n",
       " (Reaction(reactants=[Species(label=\"C2H6O\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C6H5\", molecule=[Molecule(SMILES=\"[c]1ccccc1\")], molecularWeight=(77.1039,'amu'))], products=[Species(label=\"C6H6\", molecule=[Molecule(SMILES=\"c1ccccc1\")], molecularWeight=(78.1118,'amu')), Species(label=\"C2H5O\", molecule=[Molecule(SMILES=\"C[CH]O\")], molecularWeight=(45.0605,'amu'))]),\n",
       "  {'d12': 1.23639, 'd13': 2.68474, 'd23': 1.47985}),\n",
       " (Reaction(reactants=[Species(label=\"C2H5O-1\", molecule=[Molecule(SMILES=\"[CH2]CO\")], molecularWeight=(45.0605,'amu')), Species(label=\"C3H6\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu'))], products=[Species(label=\"C2H6O-1\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C3H5\", molecule=[Molecule(SMILES=\"[CH2]C=C\"), Molecule(SMILES=\"[CH2]C=C\")], molecularWeight=(41.0718,'amu'))]),\n",
       "  {'d12': 1.28225, 'd13': 2.70662, 'd23': 1.42761}),\n",
       " (Reaction(reactants=[Species(label=\"C2H5O\", molecule=[Molecule(SMILES=\"C[CH]O\")], molecularWeight=(45.0605,'amu')), Species(label=\"C3H6\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu'))], products=[Species(label=\"C2H6O\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C3H5\", molecule=[Molecule(SMILES=\"[CH2]C=C\"), Molecule(SMILES=\"[CH2]C=C\")], molecularWeight=(41.0718,'amu'))]),\n",
       "  {'d12': 1.33156, 'd13': 2.68289, 'd23': 1.37945}),\n",
       " (Reaction(reactants=[Species(label=\"C2H5O-2\", molecule=[Molecule(SMILES=\"CC[O]\")], molecularWeight=(45.0605,'amu')), Species(label=\"C3H6\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu'))], products=[Species(label=\"C2H6O-2\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C3H5\", molecule=[Molecule(SMILES=\"[CH2]C=C\"), Molecule(SMILES=\"[CH2]C=C\")], molecularWeight=(41.0718,'amu'))]),\n",
       "  {'d12': 1.20738, 'd13': 2.54626, 'd23': 1.34423}),\n",
       " (Reaction(reactants=[Species(label=\"C2H5O\", molecule=[Molecule(SMILES=\"C[CH]O\")], molecularWeight=(45.0605,'amu')), Species(label=\"C6H8-1\", molecule=[Molecule(SMILES=\"C=C1C=CCC1\")], molecularWeight=(80.1277,'amu'))], products=[Species(label=\"C2H6O\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C6H7-1\", molecule=[Molecule(SMILES=\"C=C1[CH]CC=C1\"), Molecule(SMILES=\"[CH2]C1C=CCC=1\")], molecularWeight=(79.1198,'amu'))]),\n",
       "  {'d12': 1.32327, 'd13': 2.69545, 'd23': 1.39458}),\n",
       " (Reaction(reactants=[Species(label=\"C2H5O-1\", molecule=[Molecule(SMILES=\"[CH2]CO\")], molecularWeight=(45.0605,'amu')), Species(label=\"C6H8-2\", molecule=[Molecule(SMILES=\"C=C1CC=CC1\")], molecularWeight=(80.1277,'amu'))], products=[Species(label=\"C2H6O-1\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C6H7-2\", molecule=[Molecule(SMILES=\"C=C1[CH]C=CC1\"), Molecule(SMILES=\"C=C1C=C[CH]C1\"), Molecule(SMILES=\"[CH2]C1=CC=CC1\")], molecularWeight=(79.1198,'amu'))]),\n",
       "  {'d12': 1.23984, 'd13': 2.73677, 'd23': 1.50198}),\n",
       " (Reaction(reactants=[Species(label=\"C2H5O\", molecule=[Molecule(SMILES=\"C[CH]O\")], molecularWeight=(45.0605,'amu')), Species(label=\"C6H8-2\", molecule=[Molecule(SMILES=\"C=C1CC=CC1\")], molecularWeight=(80.1277,'amu'))], products=[Species(label=\"C2H6O\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C6H7-2\", molecule=[Molecule(SMILES=\"C=C1[CH]C=CC1\"), Molecule(SMILES=\"C=C1C=C[CH]C1\"), Molecule(SMILES=\"[CH2]C1=CC=CC1\")], molecularWeight=(79.1198,'amu'))]),\n",
       "  {'d12': 1.28502, 'd13': 2.69905, 'd23': 1.44872}),\n",
       " (Reaction(reactants=[Species(label=\"C2H5O-1\", molecule=[Molecule(SMILES=\"[CH2]CO\")], molecularWeight=(45.0605,'amu')), Species(label=\"C6H8\", molecule=[Molecule(SMILES=\"C=C1C=CCC1\")], molecularWeight=(80.1277,'amu'))], products=[Species(label=\"C2H6O-1\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C6H7\", molecule=[Molecule(SMILES=\"C=C1C=C[CH]C1\"), Molecule(SMILES=\"C=C1[CH]C=CC1\"), Molecule(SMILES=\"[CH2]C1=CC=CC1\")], molecularWeight=(79.1198,'amu'))]),\n",
       "  {'d12': 1.25307, 'd13': 2.71417, 'd23': 1.47083}),\n",
       " (Reaction(reactants=[Species(label=\"C2H5O\", molecule=[Molecule(SMILES=\"C[CH]O\")], molecularWeight=(45.0605,'amu')), Species(label=\"C6H8\", molecule=[Molecule(SMILES=\"C=C1C=CCC1\")], molecularWeight=(80.1277,'amu'))], products=[Species(label=\"C2H6O\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C6H7\", molecule=[Molecule(SMILES=\"C=C1C=C[CH]C1\"), Molecule(SMILES=\"C=C1[CH]C=CC1\"), Molecule(SMILES=\"[CH2]C1=CC=CC1\")], molecularWeight=(79.1198,'amu'))]),\n",
       "  {'d12': 1.30437, 'd13': 2.69066, 'd23': 1.42257}),\n",
       " (Reaction(reactants=[Species(label=\"C2H6O\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C2H3\", molecule=[Molecule(SMILES=\"[CH]=C\")], molecularWeight=(27.0452,'amu'))], products=[Species(label=\"C2H4\", molecule=[Molecule(SMILES=\"C=C\")], molecularWeight=(28.0532,'amu')), Species(label=\"C2H5O\", molecule=[Molecule(SMILES=\"C[CH]O\")], molecularWeight=(45.0605,'amu'))]),\n",
       "  {'d12': 1.24444, 'd13': 2.69949, 'd23': 1.46842}),\n",
       " (Reaction(reactants=[Species(label=\"C2H6O-1\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C3H5-1\", molecule=[Molecule(SMILES=\"[CH]=CC\")], molecularWeight=(41.0718,'amu'))], products=[Species(label=\"C3H6-1\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"C2H5O-1\", molecule=[Molecule(SMILES=\"[CH2]CO\")], molecularWeight=(45.0605,'amu'))]),\n",
       "  {'d12': 1.28245, 'd13': 2.66834, 'd23': 1.38892}),\n",
       " (Reaction(reactants=[Species(label=\"C2H6O-2\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C3H5-1\", molecule=[Molecule(SMILES=\"[CH]=CC\")], molecularWeight=(41.0718,'amu'))], products=[Species(label=\"C3H6-1\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"C2H5O-2\", molecule=[Molecule(SMILES=\"CC[O]\")], molecularWeight=(45.0605,'amu'))]),\n",
       "  {'d12': 1.19204, 'd13': 2.477, 'd23': 1.2896}),\n",
       " (Reaction(reactants=[Species(label=\"C2H6O\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C3H5-2\", molecule=[Molecule(SMILES=\"C=[C]C\")], molecularWeight=(41.0718,'amu'))], products=[Species(label=\"C3H6-2\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"C2H5O\", molecule=[Molecule(SMILES=\"C[CH]O\")], molecularWeight=(45.0605,'amu'))]),\n",
       "  {'d12': 1.26947, 'd13': 2.68027, 'd23': 1.43501}),\n",
       " (Reaction(reactants=[Species(label=\"C2H6O-2\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C3H5-2\", molecule=[Molecule(SMILES=\"C=[C]C\")], molecularWeight=(41.0718,'amu'))], products=[Species(label=\"C3H6-2\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"C2H5O-2\", molecule=[Molecule(SMILES=\"CC[O]\")], molecularWeight=(45.0605,'amu'))]),\n",
       "  {'d12': 1.23172, 'd13': 2.48996, 'd23': 1.26004}),\n",
       " (Reaction(reactants=[Species(label=\"C2H5O-1\", molecule=[Molecule(SMILES=\"[CH2]CO\")], molecularWeight=(45.0605,'amu')), Species(label=\"C3H8\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu'))], products=[Species(label=\"C2H6O-1\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C3H7\", molecule=[Molecule(SMILES=\"[CH2]CC\")], molecularWeight=(43.0877,'amu'))]),\n",
       "  {'d12': 1.33091, 'd13': 2.68227, 'd23': 1.35476}),\n",
       " (Reaction(reactants=[Species(label=\"C2H6O\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C3H7\", molecule=[Molecule(SMILES=\"[CH2]CC\")], molecularWeight=(43.0877,'amu'))], products=[Species(label=\"C3H8\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu')), Species(label=\"C2H5O\", molecule=[Molecule(SMILES=\"C[CH]O\")], molecularWeight=(45.0605,'amu'))]),\n",
       "  {'d12': 1.30452, 'd13': 2.69633, 'd23': 1.40708}),\n",
       " (Reaction(reactants=[Species(label=\"C2H5O-1\", molecule=[Molecule(SMILES=\"[CH2]CO\")], molecularWeight=(45.0605,'amu')), Species(label=\"C3H8-1\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu'))], products=[Species(label=\"C2H6O-1\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C3H7-1\", molecule=[Molecule(SMILES=\"C[CH]C\")], molecularWeight=(43.0877,'amu'))]),\n",
       "  {'d12': 1.3046, 'd13': 2.68341, 'd23': 1.38322}),\n",
       " (Reaction(reactants=[Species(label=\"C2H5O-2\", molecule=[Molecule(SMILES=\"CC[O]\")], molecularWeight=(45.0605,'amu')), Species(label=\"C3H8-1\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu'))], products=[Species(label=\"C2H6O-2\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C3H7-1\", molecule=[Molecule(SMILES=\"C[CH]C\")], molecularWeight=(43.0877,'amu'))]),\n",
       "  {'d12': 1.21874, 'd13': 2.53143, 'd23': 1.31493}),\n",
       " (Reaction(reactants=[Species(label=\"C2H6O-2\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"CH2\", molecule=[Molecule(SMILES=\"[CH2]\")], molecularWeight=(14.0266,'amu'))], products=[Species(label=\"CH3-1\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu')), Species(label=\"C2H5O-2\", molecule=[Molecule(SMILES=\"CC[O]\")], molecularWeight=(45.0605,'amu'))]),\n",
       "  {'d12': 1.22278, 'd13': 2.46055, 'd23': 1.25118}),\n",
       " (Reaction(reactants=[Species(label=\"C2H5O-1\", molecule=[Molecule(SMILES=\"[CH2]CO\")], molecularWeight=(45.0605,'amu')), Species(label=\"C3H3-1\", molecule=[Molecule(SMILES=\"C#C[CH2]\"), Molecule(SMILES=\"[CH]=C=C\")], molecularWeight=(39.0559,'amu'))], products=[Species(label=\"C2H6O-1\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C3H2\", molecule=[Molecule(SMILES=\"[CH]C#C\"), Molecule(SMILES=\"[CH]=C=[CH]\"), Molecule(SMILES=\"[CH]C#C\")], molecularWeight=(38.048,'amu'))]),\n",
       "  {'d12': 1.31744, 'd13': 2.65773, 'd23': 1.35141}),\n",
       " (Reaction(reactants=[Species(label=\"C2H\", molecule=[Molecule(SMILES=\"[C]#C\")], molecularWeight=(25.0293,'amu')), Species(label=\"C2H6O\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu'))], products=[Species(label=\"C2H2\", molecule=[Molecule(SMILES=\"C#C\")], molecularWeight=(26.0373,'amu')), Species(label=\"C2H5O\", molecule=[Molecule(SMILES=\"C[CH]O\")], molecularWeight=(45.0605,'amu'))]),\n",
       "  {'d12': 1.12539, 'd13': 2.78624, 'd23': 1.87771}),\n",
       " (Reaction(reactants=[Species(label=\"C2HO\", molecule=[Molecule(SMILES=\"[CH]=C=O\"), Molecule(SMILES=\"C#C[O]\")], molecularWeight=(41.0287,'amu')), Species(label=\"C2H6O\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu'))], products=[Species(label=\"C2H2O\", molecule=[Molecule(SMILES=\"C=C=O\")], molecularWeight=(42.0367,'amu')), Species(label=\"C2H5O\", molecule=[Molecule(SMILES=\"C[CH]O\")], molecularWeight=(45.0605,'amu'))]),\n",
       "  {'d12': 1.19919, 'd13': 2.66425, 'd23': 1.50082}),\n",
       " (Reaction(reactants=[Species(label=\"CH2O\", molecule=[Molecule(SMILES=\"C=O\")], molecularWeight=(30.026,'amu')), Species(label=\"C2H5O\", molecule=[Molecule(SMILES=\"C[CH]O\")], molecularWeight=(45.0605,'amu'))], products=[Species(label=\"C2H6O\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"CHO\", molecule=[Molecule(SMILES=\"[CH]=O\")], molecularWeight=(29.018,'amu'))]),\n",
       "  {'d12': 1.36, 'd13': 2.63632, 'd23': 1.38457}),\n",
       " (Reaction(reactants=[Species(label=\"CH3O\", molecule=[Molecule(SMILES=\"[CH2]O\")], molecularWeight=(31.0339,'amu')), Species(label=\"C2H6O\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu'))], products=[Species(label=\"CH4O\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu')), Species(label=\"C2H5O\", molecule=[Molecule(SMILES=\"C[CH]O\")], molecularWeight=(45.0605,'amu'))]),\n",
       "  {'d12': 1.34617, 'd13': 2.66976, 'd23': 1.37526}),\n",
       " (Reaction(reactants=[Species(label=\"C2H5O-1\", molecule=[Molecule(SMILES=\"[CH2]CO\")], molecularWeight=(45.0605,'amu')), Species(label=\"C2H6O\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu'))], products=[Species(label=\"C2H6O-1\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C2H5O\", molecule=[Molecule(SMILES=\"C[CH]O\")], molecularWeight=(45.0605,'amu'))]),\n",
       "  {'d12': 1.28767, 'd13': 2.70294, 'd23': 1.41971}),\n",
       " (Reaction(reactants=[Species(label=\"C2H5O-2\", molecule=[Molecule(SMILES=\"CC[O]\")], molecularWeight=(45.0605,'amu')), Species(label=\"C2H6O\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu'))], products=[Species(label=\"C2H6O-2\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C2H5O\", molecule=[Molecule(SMILES=\"C[CH]O\")], molecularWeight=(45.0605,'amu'))]),\n",
       "  {'d12': 1.1862, 'd13': 2.54826, 'd23': 1.38278}),\n",
       " (Reaction(reactants=[Species(label=\"C2H\", molecule=[Molecule(SMILES=\"[C]#C\")], molecularWeight=(25.0293,'amu')), Species(label=\"C2H6O-1\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu'))], products=[Species(label=\"C2H2\", molecule=[Molecule(SMILES=\"C#C\")], molecularWeight=(26.0373,'amu')), Species(label=\"C2H5O-1\", molecule=[Molecule(SMILES=\"[CH2]CO\")], molecularWeight=(45.0605,'amu'))]),\n",
       "  {'d12': 1.1331, 'd13': 2.81507, 'd23': 1.69997}),\n",
       " (Reaction(reactants=[Species(label=\"C2HO\", molecule=[Molecule(SMILES=\"[CH]=C=O\"), Molecule(SMILES=\"C#C[O]\")], molecularWeight=(41.0287,'amu')), Species(label=\"C2H6O-1\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu'))], products=[Species(label=\"C2H2O\", molecule=[Molecule(SMILES=\"C=C=O\")], molecularWeight=(42.0367,'amu')), Species(label=\"C2H5O-1\", molecule=[Molecule(SMILES=\"[CH2]CO\")], molecularWeight=(45.0605,'amu'))]),\n",
       "  {'d12': 1.26716, 'd13': 2.63108, 'd23': 1.36612}),\n",
       " (Reaction(reactants=[Species(label=\"CH2O\", molecule=[Molecule(SMILES=\"C=O\")], molecularWeight=(30.026,'amu')), Species(label=\"C2H5O-1\", molecule=[Molecule(SMILES=\"[CH2]CO\")], molecularWeight=(45.0605,'amu'))], products=[Species(label=\"C2H6O-1\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"CHO\", molecule=[Molecule(SMILES=\"[CH]=O\")], molecularWeight=(29.018,'amu'))]),\n",
       "  {'d12': 1.28021, 'd13': 2.72254, 'd23': 1.46034}),\n",
       " (Reaction(reactants=[Species(label=\"CH4O\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu')), Species(label=\"C2H5O-1\", molecule=[Molecule(SMILES=\"[CH2]CO\")], molecularWeight=(45.0605,'amu'))], products=[Species(label=\"C2H6O-1\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"CH3O\", molecule=[Molecule(SMILES=\"[CH2]O\")], molecularWeight=(31.0339,'amu'))]),\n",
       "  {'d12': 1.30263, 'd13': 2.69753, 'd23': 1.39917}),\n",
       " (Reaction(reactants=[Species(label=\"C2HO\", molecule=[Molecule(SMILES=\"[CH]=C=O\"), Molecule(SMILES=\"C#C[O]\")], molecularWeight=(41.0287,'amu')), Species(label=\"C2H6O-2\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu'))], products=[Species(label=\"C2H2O\", molecule=[Molecule(SMILES=\"C=C=O\")], molecularWeight=(42.0367,'amu')), Species(label=\"C2H5O-2\", molecule=[Molecule(SMILES=\"CC[O]\")], molecularWeight=(45.0605,'amu'))]),\n",
       "  {'d12': 1.19687, 'd13': 2.41073, 'd23': 1.27793}),\n",
       " (Reaction(reactants=[Species(label=\"CH2O\", molecule=[Molecule(SMILES=\"C=O\")], molecularWeight=(30.026,'amu')), Species(label=\"C2H5O-2\", molecule=[Molecule(SMILES=\"CC[O]\")], molecularWeight=(45.0605,'amu'))], products=[Species(label=\"C2H6O-2\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"CHO\", molecule=[Molecule(SMILES=\"[CH]=O\")], molecularWeight=(29.018,'amu'))]),\n",
       "  {'d12': 1.19469, 'd13': 2.54285, 'd23': 1.38043}),\n",
       " (Reaction(reactants=[Species(label=\"C2H4O\", molecule=[Molecule(SMILES=\"CC=O\")], molecularWeight=(44.0526,'amu')), Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'))], products=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"C2H3O\", molecule=[Molecule(SMILES=\"[CH2]C=O\"), Molecule(SMILES=\"C=C[O]\")], molecularWeight=(43.0446,'amu'))]),\n",
       "  {'d12': 1.2835, 'd13': 2.2699, 'd23': 0.988982}),\n",
       " (Reaction(reactants=[Species(label=\"C2H4O\", molecule=[Molecule(SMILES=\"CC=O\")], molecularWeight=(44.0526,'amu')), Species(label=\"O\", molecule=[Molecule(SMILES=\"[O]\")], molecularWeight=(15.9994,'amu'))], products=[Species(label=\"HO-1\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu')), Species(label=\"C2H3O\", molecule=[Molecule(SMILES=\"[CH2]C=O\"), Molecule(SMILES=\"C=C[O]\")], molecularWeight=(43.0446,'amu'))]),\n",
       "  {'d12': 1.26594, 'd13': 2.509, 'd23': 1.24337}),\n",
       " (Reaction(reactants=[Species(label=\"C2H3O\", molecule=[Molecule(SMILES=\"[CH2]C=O\"), Molecule(SMILES=\"C=C[O]\")], molecularWeight=(43.0446,'amu')), Species(label=\"C3H4\", molecule=[Molecule(SMILES=\"C=C=C\")], molecularWeight=(40.0639,'amu'))], products=[Species(label=\"C2H4O\", molecule=[Molecule(SMILES=\"CC=O\")], molecularWeight=(44.0526,'amu')), Species(label=\"C3H3\", molecule=[Molecule(SMILES=\"[CH]=C=C\"), Molecule(SMILES=\"C#C[CH2]\")], molecularWeight=(39.0559,'amu'))]),\n",
       "  {'d12': 1.33898, 'd13': 2.67345, 'd23': 1.3371}),\n",
       " (Reaction(reactants=[Species(label=\"C2H4O-1\", molecule=[Molecule(SMILES=\"CC=O\")], molecularWeight=(44.0526,'amu')), Species(label=\"C3H3\", molecule=[Molecule(SMILES=\"[CH]=C=C\"), Molecule(SMILES=\"C#C[CH2]\")], molecularWeight=(39.0559,'amu'))], products=[Species(label=\"C3H4\", molecule=[Molecule(SMILES=\"C=C=C\")], molecularWeight=(40.0639,'amu')), Species(label=\"C2H3O-1\", molecule=[Molecule(SMILES=\"C[C]=O\")], molecularWeight=(43.0446,'amu'))]),\n",
       "  {'d12': 1.29899, 'd13': 2.71053, 'd23': 1.41884}),\n",
       " (Reaction(reactants=[Species(label=\"C2H3O\", molecule=[Molecule(SMILES=\"[CH2]C=O\"), Molecule(SMILES=\"C=C[O]\")], molecularWeight=(43.0446,'amu')), Species(label=\"C3H6\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu'))], products=[Species(label=\"C2H4O\", molecule=[Molecule(SMILES=\"CC=O\")], molecularWeight=(44.0526,'amu')), Species(label=\"C3H5\", molecule=[Molecule(SMILES=\"[CH2]C=C\"), Molecule(SMILES=\"[CH2]C=C\")], molecularWeight=(41.0718,'amu'))]),\n",
       "  {'d12': 1.31509, 'd13': 2.69476, 'd23': 1.38198}),\n",
       " (Reaction(reactants=[Species(label=\"C2H3O-1\", molecule=[Molecule(SMILES=\"C[C]=O\")], molecularWeight=(43.0446,'amu')), Species(label=\"C3H6\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu'))], products=[Species(label=\"C2H4O-1\", molecule=[Molecule(SMILES=\"CC=O\")], molecularWeight=(44.0526,'amu')), Species(label=\"C3H5\", molecule=[Molecule(SMILES=\"[CH2]C=C\"), Molecule(SMILES=\"[CH2]C=C\")], molecularWeight=(41.0718,'amu'))]),\n",
       "  {'d12': 1.38142, 'd13': 2.73419, 'd23': 1.35777}),\n",
       " (Reaction(reactants=[Species(label=\"C2H4O-1\", molecule=[Molecule(SMILES=\"CC=O\")], molecularWeight=(44.0526,'amu')), Species(label=\"C3H5-1\", molecule=[Molecule(SMILES=\"[CH]=CC\")], molecularWeight=(41.0718,'amu'))], products=[Species(label=\"C3H6-1\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"C2H3O-1\", molecule=[Molecule(SMILES=\"C[C]=O\")], molecularWeight=(43.0446,'amu'))]),\n",
       "  {'d12': 1.23815, 'd13': 2.71907, 'd23': 1.51077}),\n",
       " (Reaction(reactants=[Species(label=\"C2H4O-1\", molecule=[Molecule(SMILES=\"CC=O\")], molecularWeight=(44.0526,'amu')), Species(label=\"C3H5-2\", molecule=[Molecule(SMILES=\"C=[C]C\")], molecularWeight=(41.0718,'amu'))], products=[Species(label=\"C3H6-2\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"C2H3O-1\", molecule=[Molecule(SMILES=\"C[C]=O\")], molecularWeight=(43.0446,'amu'))]),\n",
       "  {'d12': 1.26406, 'd13': 2.72247, 'd23': 1.48187}),\n",
       " (Reaction(reactants=[Species(label=\"C2H4O\", molecule=[Molecule(SMILES=\"CC=O\")], molecularWeight=(44.0526,'amu')), Species(label=\"C3H7-1\", molecule=[Molecule(SMILES=\"C[CH]C\")], molecularWeight=(43.0877,'amu'))], products=[Species(label=\"C3H8-1\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu')), Species(label=\"C2H3O\", molecule=[Molecule(SMILES=\"[CH2]C=O\"), Molecule(SMILES=\"C=C[O]\")], molecularWeight=(43.0446,'amu'))]),\n",
       "  {'d12': 1.31358, 'd13': 2.67539, 'd23': 1.37596}),\n",
       " (Reaction(reactants=[Species(label=\"C2H3O\", molecule=[Molecule(SMILES=\"[CH2]C=O\"), Molecule(SMILES=\"C=C[O]\")], molecularWeight=(43.0446,'amu')), Species(label=\"C2H6O\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu'))], products=[Species(label=\"C2H4O\", molecule=[Molecule(SMILES=\"CC=O\")], molecularWeight=(44.0526,'amu')), Species(label=\"C2H5O\", molecule=[Molecule(SMILES=\"C[CH]O\")], molecularWeight=(45.0605,'amu'))]),\n",
       "  {'d12': 1.34478, 'd13': 2.67719, 'd23': 1.36561}),\n",
       " (Reaction(reactants=[Species(label=\"C2H4O-1\", molecule=[Molecule(SMILES=\"CC=O\")], molecularWeight=(44.0526,'amu')), Species(label=\"C2H5O\", molecule=[Molecule(SMILES=\"C[CH]O\")], molecularWeight=(45.0605,'amu'))], products=[Species(label=\"C2H6O\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C2H3O-1\", molecule=[Molecule(SMILES=\"C[C]=O\")], molecularWeight=(43.0446,'amu'))]),\n",
       "  {'d12': 1.36326, 'd13': 2.64477, 'd23': 1.39001}),\n",
       " (Reaction(reactants=[Species(label=\"C2H4O\", molecule=[Molecule(SMILES=\"CC=O\")], molecularWeight=(44.0526,'amu')), Species(label=\"C2H5O-1\", molecule=[Molecule(SMILES=\"[CH2]CO\")], molecularWeight=(45.0605,'amu'))], products=[Species(label=\"C2H6O-1\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C2H3O\", molecule=[Molecule(SMILES=\"[CH2]C=O\"), Molecule(SMILES=\"C=C[O]\")], molecularWeight=(43.0446,'amu'))]),\n",
       "  {'d12': 1.28374, 'd13': 2.68723, 'd23': 1.41906}),\n",
       " (Reaction(reactants=[Species(label=\"C2H4O-1\", molecule=[Molecule(SMILES=\"CC=O\")], molecularWeight=(44.0526,'amu')), Species(label=\"C2H5O-1\", molecule=[Molecule(SMILES=\"[CH2]CO\")], molecularWeight=(45.0605,'amu'))], products=[Species(label=\"C2H6O-1\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C2H3O-1\", molecule=[Molecule(SMILES=\"C[C]=O\")], molecularWeight=(43.0446,'amu'))]),\n",
       "  {'d12': 1.27669, 'd13': 2.73719, 'd23': 1.47522}),\n",
       " (Reaction(reactants=[Species(label=\"C2H4O\", molecule=[Molecule(SMILES=\"CC=O\")], molecularWeight=(44.0526,'amu')), Species(label=\"C2H5O-2\", molecule=[Molecule(SMILES=\"CC[O]\")], molecularWeight=(45.0605,'amu'))], products=[Species(label=\"C2H6O-2\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C2H3O\", molecule=[Molecule(SMILES=\"[CH2]C=O\"), Molecule(SMILES=\"C=C[O]\")], molecularWeight=(43.0446,'amu'))]),\n",
       "  {'d12': 1.23891, 'd13': 2.503, 'd23': 1.28001}),\n",
       " (Reaction(reactants=[Species(label=\"C2H4O-1\", molecule=[Molecule(SMILES=\"CC=O\")], molecularWeight=(44.0526,'amu')), Species(label=\"C2H5O-2\", molecule=[Molecule(SMILES=\"CC[O]\")], molecularWeight=(45.0605,'amu'))], products=[Species(label=\"C2H6O-2\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C2H3O-1\", molecule=[Molecule(SMILES=\"C[C]=O\")], molecularWeight=(43.0446,'amu'))]),\n",
       "  {'d12': 1.18584, 'd13': 2.57286, 'd23': 1.41532}),\n",
       " (Reaction(reactants=[Species(label=\"C2HO\", molecule=[Molecule(SMILES=\"[CH]=C=O\"), Molecule(SMILES=\"C#C[O]\")], molecularWeight=(41.0287,'amu')), Species(label=\"C2H4O-1\", molecule=[Molecule(SMILES=\"CC=O\")], molecularWeight=(44.0526,'amu'))], products=[Species(label=\"C2H2O\", molecule=[Molecule(SMILES=\"C=C=O\")], molecularWeight=(42.0367,'amu')), Species(label=\"C2H3O-1\", molecule=[Molecule(SMILES=\"C[C]=O\")], molecularWeight=(43.0446,'amu'))]),\n",
       "  {'d12': 1.17982, 'd13': 2.78509, 'd23': 1.62371}),\n",
       " (Reaction(reactants=[Species(label=\"C2H3O\", molecule=[Molecule(SMILES=\"[CH2]C=O\"), Molecule(SMILES=\"C=C[O]\")], molecularWeight=(43.0446,'amu')), Species(label=\"C2H4O-1\", molecule=[Molecule(SMILES=\"CC=O\")], molecularWeight=(44.0526,'amu'))], products=[Species(label=\"C2H4O\", molecule=[Molecule(SMILES=\"CC=O\")], molecularWeight=(44.0526,'amu')), Species(label=\"C2H3O-1\", molecule=[Molecule(SMILES=\"C[C]=O\")], molecularWeight=(43.0446,'amu'))]),\n",
       "  {'d12': 1.3191, 'd13': 2.72768, 'd23': 1.42279}),\n",
       " (Reaction(reactants=[Species(label=\"C2H\", molecule=[Molecule(SMILES=\"[C]#C\")], molecularWeight=(25.0293,'amu')), Species(label=\"C2H4O\", molecule=[Molecule(SMILES=\"CC=O\")], molecularWeight=(44.0526,'amu'))], products=[Species(label=\"C2H2\", molecule=[Molecule(SMILES=\"C#C\")], molecularWeight=(26.0373,'amu')), Species(label=\"C2H3O\", molecule=[Molecule(SMILES=\"[CH2]C=O\"), Molecule(SMILES=\"C=C[O]\")], molecularWeight=(43.0446,'amu'))]),\n",
       "  {'d12': 1.13807, 'd13': 2.82491, 'd23': 1.69131}),\n",
       " (Reaction(reactants=[Species(label=\"CH2O\", molecule=[Molecule(SMILES=\"C=O\")], molecularWeight=(30.026,'amu')), Species(label=\"C2H3O\", molecule=[Molecule(SMILES=\"[CH2]C=O\"), Molecule(SMILES=\"C=C[O]\")], molecularWeight=(43.0446,'amu'))], products=[Species(label=\"C2H4O\", molecule=[Molecule(SMILES=\"CC=O\")], molecularWeight=(44.0526,'amu')), Species(label=\"CHO\", molecule=[Molecule(SMILES=\"[CH]=O\")], molecularWeight=(29.018,'amu'))]),\n",
       "  {'d12': 1.32077, 'd13': 2.72822, 'd23': 1.41002}),\n",
       " (Reaction(reactants=[Species(label=\"CH4O\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu')), Species(label=\"C2H3O\", molecule=[Molecule(SMILES=\"[CH2]C=O\"), Molecule(SMILES=\"C=C[O]\")], molecularWeight=(43.0446,'amu'))], products=[Species(label=\"C2H4O\", molecule=[Molecule(SMILES=\"CC=O\")], molecularWeight=(44.0526,'amu')), Species(label=\"CH3O\", molecule=[Molecule(SMILES=\"[CH2]O\")], molecularWeight=(31.0339,'amu'))]),\n",
       "  {'d12': 1.36017, 'd13': 2.63431, 'd23': 1.36251}),\n",
       " (Reaction(reactants=[Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu')), Species(label=\"C2H6\", molecule=[Molecule(SMILES=\"CC\")], molecularWeight=(30.069,'amu'))], products=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"C2H5\", molecule=[Molecule(SMILES=\"C[CH2]\")], molecularWeight=(29.0611,'amu'))]),\n",
       "  {'d12': 1.3556, 'd13': 2.27781, 'd23': 0.923854}),\n",
       " (Reaction(reactants=[Species(label=\"HO\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu')), Species(label=\"C2H6\", molecule=[Molecule(SMILES=\"CC\")], molecularWeight=(30.069,'amu'))], products=[Species(label=\"H2O\", molecule=[Molecule(SMILES=\"O\")], molecularWeight=(18.0153,'amu')), Species(label=\"C2H5\", molecule=[Molecule(SMILES=\"C[CH2]\")], molecularWeight=(29.0611,'amu'))]),\n",
       "  {'d12': 1.16128, 'd13': 2.58129, 'd23': 1.42871}),\n",
       " (Reaction(reactants=[Species(label=\"H2O2\", molecule=[Molecule(SMILES=\"OO\")], molecularWeight=(34.0147,'amu')), Species(label=\"C2H5\", molecule=[Molecule(SMILES=\"C[CH2]\")], molecularWeight=(29.0611,'amu'))], products=[Species(label=\"C2H6\", molecule=[Molecule(SMILES=\"CC\")], molecularWeight=(30.069,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))]),\n",
       "  {'d12': 1.18051, 'd13': 2.502, 'd23': 1.33003}),\n",
       " (Reaction(reactants=[Species(label=\"C6H8-2\", molecule=[Molecule(SMILES=\"C=C1CC=CC1\")], molecularWeight=(80.1277,'amu')), Species(label=\"C2H5\", molecule=[Molecule(SMILES=\"C[CH2]\")], molecularWeight=(29.0611,'amu'))], products=[Species(label=\"C2H6\", molecule=[Molecule(SMILES=\"CC\")], molecularWeight=(30.069,'amu')), Species(label=\"C6H7-2\", molecule=[Molecule(SMILES=\"C=C1[CH]C=CC1\"), Molecule(SMILES=\"C=C1C=C[CH]C1\"), Molecule(SMILES=\"[CH2]C1=CC=CC1\")], molecularWeight=(79.1198,'amu'))]),\n",
       "  {'d12': 1.24657, 'd13': 2.72313, 'd23': 1.48928}),\n",
       " (Reaction(reactants=[Species(label=\"C3H4\", molecule=[Molecule(SMILES=\"C=C=C\")], molecularWeight=(40.0639,'amu')), Species(label=\"C2H5\", molecule=[Molecule(SMILES=\"C[CH2]\")], molecularWeight=(29.0611,'amu'))], products=[Species(label=\"C2H6\", molecule=[Molecule(SMILES=\"CC\")], molecularWeight=(30.069,'amu')), Species(label=\"C3H3\", molecule=[Molecule(SMILES=\"[CH]=C=C\"), Molecule(SMILES=\"C#C[CH2]\")], molecularWeight=(39.0559,'amu'))]),\n",
       "  {'d12': 1.30523, 'd13': 2.66293, 'd23': 1.36484}),\n",
       " (Reaction(reactants=[Species(label=\"C2H\", molecule=[Molecule(SMILES=\"[C]#C\")], molecularWeight=(25.0293,'amu')), Species(label=\"C2H6\", molecule=[Molecule(SMILES=\"CC\")], molecularWeight=(30.069,'amu'))], products=[Species(label=\"C2H2\", molecule=[Molecule(SMILES=\"C#C\")], molecularWeight=(26.0373,'amu')), Species(label=\"C2H5\", molecule=[Molecule(SMILES=\"C[CH2]\")], molecularWeight=(29.0611,'amu'))]),\n",
       "  {'d12': 1.12448, 'd13': 2.84901, 'd23': 1.77031}),\n",
       " (Reaction(reactants=[Species(label=\"C3H5-1\", molecule=[Molecule(SMILES=\"[CH]=CC\")], molecularWeight=(41.0718,'amu')), Species(label=\"C2H6\", molecule=[Molecule(SMILES=\"CC\")], molecularWeight=(30.069,'amu'))], products=[Species(label=\"C3H6-1\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"C2H5\", molecule=[Molecule(SMILES=\"C[CH2]\")], molecularWeight=(29.0611,'amu'))]),\n",
       "  {'d12': 1.27848, 'd13': 2.67973, 'd23': 1.40632}),\n",
       " (Reaction(reactants=[Species(label=\"C2H3\", molecule=[Molecule(SMILES=\"[CH]=C\")], molecularWeight=(27.0452,'amu')), Species(label=\"C2H6\", molecule=[Molecule(SMILES=\"CC\")], molecularWeight=(30.069,'amu'))], products=[Species(label=\"C2H4\", molecule=[Molecule(SMILES=\"C=C\")], molecularWeight=(28.0532,'amu')), Species(label=\"C2H5\", molecule=[Molecule(SMILES=\"C[CH2]\")], molecularWeight=(29.0611,'amu'))]),\n",
       "  {'d12': 1.2791, 'd13': 2.67322, 'd23': 1.40141}),\n",
       " (Reaction(reactants=[Species(label=\"CH2O\", molecule=[Molecule(SMILES=\"C=O\")], molecularWeight=(30.026,'amu')), Species(label=\"C2H5\", molecule=[Molecule(SMILES=\"C[CH2]\")], molecularWeight=(29.0611,'amu'))], products=[Species(label=\"C2H6\", molecule=[Molecule(SMILES=\"CC\")], molecularWeight=(30.069,'amu')), Species(label=\"CHO\", molecule=[Molecule(SMILES=\"[CH]=O\")], molecularWeight=(29.018,'amu'))]),\n",
       "  {'d12': 1.2938, 'd13': 2.71507, 'd23': 1.44276}),\n",
       " (Reaction(reactants=[Species(label=\"CH4O\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu')), Species(label=\"C2H5\", molecule=[Molecule(SMILES=\"C[CH2]\")], molecularWeight=(29.0611,'amu'))], products=[Species(label=\"C2H6\", molecule=[Molecule(SMILES=\"CC\")], molecularWeight=(30.069,'amu')), Species(label=\"CH3O\", molecule=[Molecule(SMILES=\"[CH2]O\")], molecularWeight=(31.0339,'amu'))]),\n",
       "  {'d12': 1.31607, 'd13': 2.68893, 'd23': 1.38918}),\n",
       " (Reaction(reactants=[Species(label=\"C2H5O-1\", molecule=[Molecule(SMILES=\"[CH2]CO\")], molecularWeight=(45.0605,'amu')), Species(label=\"C2H6\", molecule=[Molecule(SMILES=\"CC\")], molecularWeight=(30.069,'amu'))], products=[Species(label=\"C2H6O-1\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C2H5\", molecule=[Molecule(SMILES=\"C[CH2]\")], molecularWeight=(29.0611,'amu'))]),\n",
       "  {'d12': 1.32896, 'd13': 2.67947, 'd23': 1.35819}),\n",
       " (Reaction(reactants=[Species(label=\"C2H6O\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C2H5\", molecule=[Molecule(SMILES=\"C[CH2]\")], molecularWeight=(29.0611,'amu'))], products=[Species(label=\"C2H6\", molecule=[Molecule(SMILES=\"CC\")], molecularWeight=(30.069,'amu')), Species(label=\"C2H5O\", molecule=[Molecule(SMILES=\"C[CH]O\")], molecularWeight=(45.0605,'amu'))]),\n",
       "  {'d12': 1.30228, 'd13': 2.68903, 'd23': 1.40589}),\n",
       " (Reaction(reactants=[Species(label=\"C2H4O-1\", molecule=[Molecule(SMILES=\"CC=O\")], molecularWeight=(44.0526,'amu')), Species(label=\"C2H5\", molecule=[Molecule(SMILES=\"C[CH2]\")], molecularWeight=(29.0611,'amu'))], products=[Species(label=\"C2H6\", molecule=[Molecule(SMILES=\"CC\")], molecularWeight=(30.069,'amu')), Species(label=\"C2H3O-1\", molecule=[Molecule(SMILES=\"C[C]=O\")], molecularWeight=(43.0446,'amu'))]),\n",
       "  {'d12': 1.29072, 'd13': 2.74355, 'd23': 1.4566}),\n",
       " (Reaction(reactants=[Species(label=\"C2H6\", molecule=[Molecule(SMILES=\"CC\")], molecularWeight=(30.069,'amu')), Species(label=\"C3H7\", molecule=[Molecule(SMILES=\"[CH2]CC\")], molecularWeight=(43.0877,'amu'))], products=[Species(label=\"C3H8\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu')), Species(label=\"C2H5\", molecule=[Molecule(SMILES=\"C[CH2]\")], molecularWeight=(29.0611,'amu'))]),\n",
       "  {'d12': 1.34625, 'd13': 2.6847, 'd23': 1.34484}),\n",
       " (Reaction(reactants=[Species(label=\"C2H5\", molecule=[Molecule(SMILES=\"C[CH2]\")], molecularWeight=(29.0611,'amu')), Species(label=\"C3H8-1\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu'))], products=[Species(label=\"C2H6\", molecule=[Molecule(SMILES=\"CC\")], molecularWeight=(30.069,'amu')), Species(label=\"C3H7-1\", molecule=[Molecule(SMILES=\"C[CH]C\")], molecularWeight=(43.0877,'amu'))]),\n",
       "  {'d12': 1.31863, 'd13': 2.68547, 'd23': 1.37018}),\n",
       " (Reaction(reactants=[Species(label=\"C2HO-1\", molecule=[Molecule(SMILES=\"[CH]=C=O\"), Molecule(SMILES=\"C#C[O]\")], molecularWeight=(41.0287,'amu')), Species(label=\"C2HO\", molecule=[Molecule(SMILES=\"[CH]=C=O\"), Molecule(SMILES=\"C#C[O]\")], molecularWeight=(41.0287,'amu'))], products=[Species(label=\"C2H2O\", molecule=[Molecule(SMILES=\"C=C=O\")], molecularWeight=(42.0367,'amu')), Species(label=\"C2O\", molecule=[Molecule(SMILES=\"[C]=C=O\"), Molecule(SMILES=\"[C]#C[O]\")], molecularWeight=(40.0208,'amu'))]),\n",
       "  {'d12': 1.23814, 'd13': 2.5461, 'd23': 1.42541}),\n",
       " (Reaction(reactants=[Species(label=\"C2HO-1\", molecule=[Molecule(SMILES=\"[CH]=C=O\"), Molecule(SMILES=\"C#C[O]\")], molecularWeight=(41.0287,'amu')), Species(label=\"C2H3\", molecule=[Molecule(SMILES=\"[CH]=C\")], molecularWeight=(27.0452,'amu'))], products=[Species(label=\"C2H4\", molecule=[Molecule(SMILES=\"C=C\")], molecularWeight=(28.0532,'amu')), Species(label=\"C2O\", molecule=[Molecule(SMILES=\"[C]=C=O\"), Molecule(SMILES=\"[C]#C[O]\")], molecularWeight=(40.0208,'amu'))]),\n",
       "  {'d12': 1.22447, 'd13': 2.65518, 'd23': 1.45282}),\n",
       " (Reaction(reactants=[Species(label=\"C2HO-1\", molecule=[Molecule(SMILES=\"[CH]=C=O\"), Molecule(SMILES=\"C#C[O]\")], molecularWeight=(41.0287,'amu')), Species(label=\"C3H5-1\", molecule=[Molecule(SMILES=\"[CH]=CC\")], molecularWeight=(41.0718,'amu'))], products=[Species(label=\"C3H6-1\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"C2O\", molecule=[Molecule(SMILES=\"[C]=C=O\"), Molecule(SMILES=\"[C]#C[O]\")], molecularWeight=(40.0208,'amu'))]),\n",
       "  {'d12': 1.22851, 'd13': 2.66445, 'd23': 1.45534}),\n",
       " (Reaction(reactants=[Species(label=\"C2HO-1\", molecule=[Molecule(SMILES=\"[CH]=C=O\"), Molecule(SMILES=\"C#C[O]\")], molecularWeight=(41.0287,'amu')), Species(label=\"CH3\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu'))], products=[Species(label=\"CH4\", molecule=[Molecule(SMILES=\"C\")], molecularWeight=(16.0425,'amu')), Species(label=\"C2O\", molecule=[Molecule(SMILES=\"[C]=C=O\"), Molecule(SMILES=\"[C]#C[O]\")], molecularWeight=(40.0208,'amu'))]),\n",
       "  {'d12': 1.25782, 'd13': 2.66063, 'd23': 1.41193}),\n",
       " (Reaction(reactants=[Species(label=\"C2H\", molecule=[Molecule(SMILES=\"[C]#C\")], molecularWeight=(25.0293,'amu')), Species(label=\"CH4O\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu'))], products=[Species(label=\"C2H2\", molecule=[Molecule(SMILES=\"C#C\")], molecularWeight=(26.0373,'amu')), Species(label=\"CH3O\", molecule=[Molecule(SMILES=\"[CH2]O\")], molecularWeight=(31.0339,'amu'))]),\n",
       "  {'d12': 1.12964, 'd13': 2.73886, 'd23': 1.80501}),\n",
       " (Reaction(reactants=[Species(label=\"CH2O\", molecule=[Molecule(SMILES=\"C=O\")], molecularWeight=(30.026,'amu')), Species(label=\"CH3O\", molecule=[Molecule(SMILES=\"[CH2]O\")], molecularWeight=(31.0339,'amu'))], products=[Species(label=\"CH4O\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu')), Species(label=\"CHO\", molecule=[Molecule(SMILES=\"[CH]=O\")], molecularWeight=(29.018,'amu'))]),\n",
       "  {'d12': 1.34446, 'd13': 2.64444, 'd23': 1.40076}),\n",
       " (Reaction(reactants=[Species(label=\"C3H8\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu')), Species(label=\"CH2\", molecule=[Molecule(SMILES=\"[CH2]\")], molecularWeight=(14.0266,'amu'))], products=[Species(label=\"CH3-1\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu')), Species(label=\"C3H7\", molecule=[Molecule(SMILES=\"[CH2]CC\")], molecularWeight=(43.0877,'amu'))]),\n",
       "  {'d12': 1.29557, 'd13': 2.65918, 'd23': 1.36887}),\n",
       " (Reaction(reactants=[Species(label=\"C3H4O\", molecule=[Molecule(SMILES=\"CC=C=O\")], molecularWeight=(56.0633,'amu')), Species(label=\"C3H3-2\", molecule=[Molecule(SMILES=\"C#C[CH2]\"), Molecule(SMILES=\"[CH]=C=C\")], molecularWeight=(39.0559,'amu'))], products=[Species(label=\"C3H4-1\", molecule=[Molecule(SMILES=\"C#CC\")], molecularWeight=(40.0639,'amu')), Species(label=\"C3H3O\", molecule=[Molecule(SMILES=\"[CH2]C=C=O\"), Molecule(SMILES=\"C=C[C]=O\")], molecularWeight=(55.0553,'amu'))]),\n",
       "  {'d12': 1.32882, 'd13': 2.69912, 'd23': 1.38361}),\n",
       " (Reaction(reactants=[Species(label=\"C3H4O\", molecule=[Molecule(SMILES=\"CC=C=O\")], molecularWeight=(56.0633,'amu')), Species(label=\"C6H5\", molecule=[Molecule(SMILES=\"[c]1ccccc1\")], molecularWeight=(77.1039,'amu'))], products=[Species(label=\"C6H6\", molecule=[Molecule(SMILES=\"c1ccccc1\")], molecularWeight=(78.1118,'amu')), Species(label=\"C3H3O\", molecule=[Molecule(SMILES=\"[CH2]C=C=O\"), Molecule(SMILES=\"C=C[C]=O\")], molecularWeight=(55.0553,'amu'))]),\n",
       "  {'d12': 1.2296, 'd13': 2.71452, 'd23': 1.49058}),\n",
       " (Reaction(reactants=[Species(label=\"C3H3O\", molecule=[Molecule(SMILES=\"[CH2]C=C=O\"), Molecule(SMILES=\"C=C[C]=O\")], molecularWeight=(55.0553,'amu')), Species(label=\"C3H6\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu'))], products=[Species(label=\"C3H4O\", molecule=[Molecule(SMILES=\"CC=C=O\")], molecularWeight=(56.0633,'amu')), Species(label=\"C3H5\", molecule=[Molecule(SMILES=\"[CH2]C=C\"), Molecule(SMILES=\"[CH2]C=C\")], molecularWeight=(41.0718,'amu'))]),\n",
       "  {'d12': 1.34518, 'd13': 2.70794, 'd23': 1.36733}),\n",
       " (Reaction(reactants=[Species(label=\"C3H4O\", molecule=[Molecule(SMILES=\"CC=C=O\")], molecularWeight=(56.0633,'amu')), Species(label=\"C2H3\", molecule=[Molecule(SMILES=\"[CH]=C\")], molecularWeight=(27.0452,'amu'))], products=[Species(label=\"C2H4\", molecule=[Molecule(SMILES=\"C=C\")], molecularWeight=(28.0532,'amu')), Species(label=\"C3H3O\", molecule=[Molecule(SMILES=\"[CH2]C=C=O\"), Molecule(SMILES=\"C=C[C]=O\")], molecularWeight=(55.0553,'amu'))]),\n",
       "  {'d12': 1.24093, 'd13': 2.70515, 'd23': 1.47374}),\n",
       " (Reaction(reactants=[Species(label=\"C3H4O\", molecule=[Molecule(SMILES=\"CC=C=O\")], molecularWeight=(56.0633,'amu')), Species(label=\"CH3\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu'))], products=[Species(label=\"CH4\", molecule=[Molecule(SMILES=\"C\")], molecularWeight=(16.0425,'amu')), Species(label=\"C3H3O\", molecule=[Molecule(SMILES=\"[CH2]C=C=O\"), Molecule(SMILES=\"C=C[C]=O\")], molecularWeight=(55.0553,'amu'))]),\n",
       "  {'d12': 1.26608, 'd13': 2.70924, 'd23': 1.44373}),\n",
       " (Reaction(reactants=[Species(label=\"C3H4O\", molecule=[Molecule(SMILES=\"CC=C=O\")], molecularWeight=(56.0633,'amu')), Species(label=\"C2H5O\", molecule=[Molecule(SMILES=\"C[CH]O\")], molecularWeight=(45.0605,'amu'))], products=[Species(label=\"C2H6O\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C3H3O\", molecule=[Molecule(SMILES=\"[CH2]C=C=O\"), Molecule(SMILES=\"C=C[C]=O\")], molecularWeight=(55.0553,'amu'))]),\n",
       "  {'d12': 1.35377, 'd13': 2.67764, 'd23': 1.3583}),\n",
       " (Reaction(reactants=[Species(label=\"C3H4O\", molecule=[Molecule(SMILES=\"CC=C=O\")], molecularWeight=(56.0633,'amu')), Species(label=\"C2H5O-2\", molecule=[Molecule(SMILES=\"CC[O]\")], molecularWeight=(45.0605,'amu'))], products=[Species(label=\"C2H6O-2\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C3H3O\", molecule=[Molecule(SMILES=\"[CH2]C=C=O\"), Molecule(SMILES=\"C=C[C]=O\")], molecularWeight=(55.0553,'amu'))]),\n",
       "  {'d12': 1.20098, 'd13': 2.55933, 'd23': 1.36702}),\n",
       " (Reaction(reactants=[Species(label=\"C3H3O\", molecule=[Molecule(SMILES=\"[CH2]C=C=O\"), Molecule(SMILES=\"C=C[C]=O\")], molecularWeight=(55.0553,'amu')), Species(label=\"C2H4O-1\", molecule=[Molecule(SMILES=\"CC=O\")], molecularWeight=(44.0526,'amu'))], products=[Species(label=\"C3H4O\", molecule=[Molecule(SMILES=\"CC=C=O\")], molecularWeight=(56.0633,'amu')), Species(label=\"C2H3O-1\", molecule=[Molecule(SMILES=\"C[C]=O\")], molecularWeight=(43.0446,'amu'))]),\n",
       "  {'d12': 1.34864, 'd13': 2.74343, 'd23': 1.39821}),\n",
       " (Reaction(reactants=[Species(label=\"C3H4O\", molecule=[Molecule(SMILES=\"CC=C=O\")], molecularWeight=(56.0633,'amu')), Species(label=\"C2H\", molecule=[Molecule(SMILES=\"[C]#C\")], molecularWeight=(25.0293,'amu'))], products=[Species(label=\"C2H2\", molecule=[Molecule(SMILES=\"C#C\")], molecularWeight=(26.0373,'amu')), Species(label=\"C3H3O\", molecule=[Molecule(SMILES=\"[CH2]C=C=O\"), Molecule(SMILES=\"C=C[C]=O\")], molecularWeight=(55.0553,'amu'))]),\n",
       "  {'d12': 1.11369, 'd13': 3.02434, 'd23': 1.92365}),\n",
       " (Reaction(reactants=[Species(label=\"C3H3O\", molecule=[Molecule(SMILES=\"[CH2]C=C=O\"), Molecule(SMILES=\"C=C[C]=O\")], molecularWeight=(55.0553,'amu')), Species(label=\"CH2O\", molecule=[Molecule(SMILES=\"C=O\")], molecularWeight=(30.026,'amu'))], products=[Species(label=\"C3H4O\", molecule=[Molecule(SMILES=\"CC=C=O\")], molecularWeight=(56.0633,'amu')), Species(label=\"CHO\", molecule=[Molecule(SMILES=\"[CH]=O\")], molecularWeight=(29.018,'amu'))]),\n",
       "  {'d12': 1.3605, 'd13': 2.71051, 'd23': 1.38045}),\n",
       " (Reaction(reactants=[Species(label=\"H2O2\", molecule=[Molecule(SMILES=\"OO\")], molecularWeight=(34.0147,'amu')), Species(label=\"C3H3O-1\", molecule=[Molecule(SMILES=\"C=C[C]=O\"), Molecule(SMILES=\"[CH2]C=C=O\")], molecularWeight=(55.0553,'amu'))], products=[Species(label=\"C3H4O-1\", molecule=[Molecule(SMILES=\"C=CC=O\")], molecularWeight=(56.0633,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))]),\n",
       "  {'d12': 1.28834, 'd13': 2.55114, 'd23': 1.26977}),\n",
       " (Reaction(reactants=[Species(label=\"C6H8-1\", molecule=[Molecule(SMILES=\"C=C1C=CCC1\")], molecularWeight=(80.1277,'amu')), Species(label=\"C3H3O-1\", molecule=[Molecule(SMILES=\"C=C[C]=O\"), Molecule(SMILES=\"[CH2]C=C=O\")], molecularWeight=(55.0553,'amu'))], products=[Species(label=\"C3H4O-1\", molecule=[Molecule(SMILES=\"C=CC=O\")], molecularWeight=(56.0633,'amu')), Species(label=\"C6H7-1\", molecule=[Molecule(SMILES=\"C=C1[CH]CC=C1\"), Molecule(SMILES=\"[CH2]C1C=CCC=1\")], molecularWeight=(79.1198,'amu'))]),\n",
       "  {'d12': 1.35154, 'd13': 2.72595, 'd23': 1.38621}),\n",
       " (Reaction(reactants=[Species(label=\"C6H8-2\", molecule=[Molecule(SMILES=\"C=C1CC=CC1\")], molecularWeight=(80.1277,'amu')), Species(label=\"C3H3O-1\", molecule=[Molecule(SMILES=\"C=C[C]=O\"), Molecule(SMILES=\"[CH2]C=C=O\")], molecularWeight=(55.0553,'amu'))], products=[Species(label=\"C3H4O-1\", molecule=[Molecule(SMILES=\"C=CC=O\")], molecularWeight=(56.0633,'amu')), Species(label=\"C6H7-2\", molecule=[Molecule(SMILES=\"C=C1[CH]C=CC1\"), Molecule(SMILES=\"C=C1C=C[CH]C1\"), Molecule(SMILES=\"[CH2]C1=CC=CC1\")], molecularWeight=(79.1198,'amu'))]),\n",
       "  {'d12': 1.31832, 'd13': 2.73038, 'd23': 1.43828}),\n",
       " (Reaction(reactants=[Species(label=\"C3H3\", molecule=[Molecule(SMILES=\"[CH]=C=C\"), Molecule(SMILES=\"C#C[CH2]\")], molecularWeight=(39.0559,'amu')), Species(label=\"C3H4O-1\", molecule=[Molecule(SMILES=\"C=CC=O\")], molecularWeight=(56.0633,'amu'))], products=[Species(label=\"C3H4\", molecule=[Molecule(SMILES=\"C=C=C\")], molecularWeight=(40.0639,'amu')), Species(label=\"C3H3O-1\", molecule=[Molecule(SMILES=\"C=C[C]=O\"), Molecule(SMILES=\"[CH2]C=C=O\")], molecularWeight=(55.0553,'amu'))]),\n",
       "  {'d12': 1.30526, 'd13': 2.70487, 'd23': 1.40546}),\n",
       " (Reaction(reactants=[Species(label=\"C3H5-2\", molecule=[Molecule(SMILES=\"C=[C]C\")], molecularWeight=(41.0718,'amu')), Species(label=\"C3H4O-1\", molecule=[Molecule(SMILES=\"C=CC=O\")], molecularWeight=(56.0633,'amu'))], products=[Species(label=\"C3H6-2\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"C3H3O-1\", molecule=[Molecule(SMILES=\"C=C[C]=O\"), Molecule(SMILES=\"[CH2]C=C=O\")], molecularWeight=(55.0553,'amu'))]),\n",
       "  {'d12': 1.26354, 'd13': 2.73766, 'd23': 1.47802}),\n",
       " (Reaction(reactants=[Species(label=\"C2H3\", molecule=[Molecule(SMILES=\"[CH]=C\")], molecularWeight=(27.0452,'amu')), Species(label=\"C3H4O-1\", molecule=[Molecule(SMILES=\"C=CC=O\")], molecularWeight=(56.0633,'amu'))], products=[Species(label=\"C2H4\", molecule=[Molecule(SMILES=\"C=C\")], molecularWeight=(28.0532,'amu')), Species(label=\"C3H3O-1\", molecule=[Molecule(SMILES=\"C=C[C]=O\"), Molecule(SMILES=\"[CH2]C=C=O\")], molecularWeight=(55.0553,'amu'))]),\n",
       "  {'d12': 1.24541, 'd13': 2.75861, 'd23': 1.51687}),\n",
       " (Reaction(reactants=[Species(label=\"CH2O\", molecule=[Molecule(SMILES=\"C=O\")], molecularWeight=(30.026,'amu')), Species(label=\"C3H3O-1\", molecule=[Molecule(SMILES=\"C=C[C]=O\"), Molecule(SMILES=\"[CH2]C=C=O\")], molecularWeight=(55.0553,'amu'))], products=[Species(label=\"C3H4O-1\", molecule=[Molecule(SMILES=\"C=CC=O\")], molecularWeight=(56.0633,'amu')), Species(label=\"CHO\", molecule=[Molecule(SMILES=\"[CH]=O\")], molecularWeight=(29.018,'amu'))]),\n",
       "  {'d12': 1.39696, 'd13': 2.78275, 'd23': 1.3858}),\n",
       " (Reaction(reactants=[Species(label=\"CH3O\", molecule=[Molecule(SMILES=\"[CH2]O\")], molecularWeight=(31.0339,'amu')), Species(label=\"C3H4O-1\", molecule=[Molecule(SMILES=\"C=CC=O\")], molecularWeight=(56.0633,'amu'))], products=[Species(label=\"CH4O\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu')), Species(label=\"C3H3O-1\", molecule=[Molecule(SMILES=\"C=C[C]=O\"), Molecule(SMILES=\"[CH2]C=C=O\")], molecularWeight=(55.0553,'amu'))]),\n",
       "  {'d12': 1.32835, 'd13': 2.72713, 'd23': 1.41741}),\n",
       " (Reaction(reactants=[Species(label=\"C2H5O-1\", molecule=[Molecule(SMILES=\"[CH2]CO\")], molecularWeight=(45.0605,'amu')), Species(label=\"C3H4O-1\", molecule=[Molecule(SMILES=\"C=CC=O\")], molecularWeight=(56.0633,'amu'))], products=[Species(label=\"C2H6O-1\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C3H3O-1\", molecule=[Molecule(SMILES=\"C=C[C]=O\"), Molecule(SMILES=\"[CH2]C=C=O\")], molecularWeight=(55.0553,'amu'))]),\n",
       "  {'d12': 1.28825, 'd13': 2.74272, 'd23': 1.46084}),\n",
       " (Reaction(reactants=[Species(label=\"C2H5\", molecule=[Molecule(SMILES=\"C[CH2]\")], molecularWeight=(29.0611,'amu')), Species(label=\"C3H4O-1\", molecule=[Molecule(SMILES=\"C=CC=O\")], molecularWeight=(56.0633,'amu'))], products=[Species(label=\"C2H6\", molecule=[Molecule(SMILES=\"CC\")], molecularWeight=(30.069,'amu')), Species(label=\"C3H3O-1\", molecule=[Molecule(SMILES=\"C=C[C]=O\"), Molecule(SMILES=\"[CH2]C=C=O\")], molecularWeight=(55.0553,'amu'))]),\n",
       "  {'d12': 1.29948, 'd13': 2.72285, 'd23': 1.43639}),\n",
       " (Reaction(reactants=[Species(label=\"C3H7\", molecule=[Molecule(SMILES=\"[CH2]CC\")], molecularWeight=(43.0877,'amu')), Species(label=\"C3H4O-1\", molecule=[Molecule(SMILES=\"C=CC=O\")], molecularWeight=(56.0633,'amu'))], products=[Species(label=\"C3H8\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu')), Species(label=\"C3H3O-1\", molecule=[Molecule(SMILES=\"C=C[C]=O\"), Molecule(SMILES=\"[CH2]C=C=O\")], molecularWeight=(55.0553,'amu'))]),\n",
       "  {'d12': 1.30052, 'd13': 2.74595, 'd23': 1.44902}),\n",
       " (Reaction(reactants=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"C4H3\", molecule=[Molecule(SMILES=\"[CH]=CC#C\")], molecularWeight=(51.0666,'amu'))], products=[Species(label=\"C4H4\", molecule=[Molecule(SMILES=\"C#CC=C\")], molecularWeight=(52.0746,'amu')), Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'))]),\n",
       "  {'d12': 0.86239, 'd13': 2.2983, 'd23': 1.43782}),\n",
       " (Reaction(reactants=[Species(label=\"C6H8-1\", molecule=[Molecule(SMILES=\"C=C1C=CCC1\")], molecularWeight=(80.1277,'amu')), Species(label=\"C4H3\", molecule=[Molecule(SMILES=\"[CH]=CC#C\")], molecularWeight=(51.0666,'amu'))], products=[Species(label=\"C4H4\", molecule=[Molecule(SMILES=\"C#CC=C\")], molecularWeight=(52.0746,'amu')), Species(label=\"C6H7-1\", molecule=[Molecule(SMILES=\"C=C1[CH]CC=C1\"), Molecule(SMILES=\"[CH2]C1C=CCC=1\")], molecularWeight=(79.1198,'amu'))]),\n",
       "  {'d12': 1.20715, 'd13': 2.72106, 'd23': 1.52486}),\n",
       " (Reaction(reactants=[Species(label=\"C3H8\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu')), Species(label=\"C4H3\", molecule=[Molecule(SMILES=\"[CH]=CC#C\")], molecularWeight=(51.0666,'amu'))], products=[Species(label=\"C4H4\", molecule=[Molecule(SMILES=\"C#CC=C\")], molecularWeight=(52.0746,'amu')), Species(label=\"C3H7\", molecule=[Molecule(SMILES=\"[CH2]CC\")], molecularWeight=(43.0877,'amu'))]),\n",
       "  {'d12': 1.26356, 'd13': 2.67127, 'd23': 1.42033}),\n",
       " (Reaction(reactants=[Species(label=\"C3H8-1\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu')), Species(label=\"C4H3\", molecule=[Molecule(SMILES=\"[CH]=CC#C\")], molecularWeight=(51.0666,'amu'))], products=[Species(label=\"C4H4\", molecule=[Molecule(SMILES=\"C#CC=C\")], molecularWeight=(52.0746,'amu')), Species(label=\"C3H7-1\", molecule=[Molecule(SMILES=\"C[CH]C\")], molecularWeight=(43.0877,'amu'))]),\n",
       "  {'d12': 1.24194, 'd13': 2.68962, 'd23': 1.45416}),\n",
       " (Reaction(reactants=[Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu')), Species(label=\"C4H4-1\", molecule=[Molecule(SMILES=\"C#CC=C\")], molecularWeight=(52.0746,'amu'))], products=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"C4H3-1\", molecule=[Molecule(SMILES=\"C#C[C]=C\"), Molecule(SMILES=\"[CH]=C=C=C\")], molecularWeight=(51.0666,'amu'))]),\n",
       "  {'d12': 1.32577, 'd13': 2.25494, 'd23': 0.934703}),\n",
       " (Reaction(reactants=[Species(label=\"C6H8-1\", molecule=[Molecule(SMILES=\"C=C1C=CCC1\")], molecularWeight=(80.1277,'amu')), Species(label=\"C4H3-1\", molecule=[Molecule(SMILES=\"C#C[C]=C\"), Molecule(SMILES=\"[CH]=C=C=C\")], molecularWeight=(51.0666,'amu'))], products=[Species(label=\"C4H4-1\", molecule=[Molecule(SMILES=\"C#CC=C\")], molecularWeight=(52.0746,'amu')), Species(label=\"C6H7-1\", molecule=[Molecule(SMILES=\"C=C1[CH]CC=C1\"), Molecule(SMILES=\"[CH2]C1C=CCC=1\")], molecularWeight=(79.1198,'amu'))]),\n",
       "  {'d12': 1.25686, 'd13': 2.6938, 'd23': 1.44101}),\n",
       " (Reaction(reactants=[Species(label=\"C3H6\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"C4H3-1\", molecule=[Molecule(SMILES=\"C#C[C]=C\"), Molecule(SMILES=\"[CH]=C=C=C\")], molecularWeight=(51.0666,'amu'))], products=[Species(label=\"C4H4-1\", molecule=[Molecule(SMILES=\"C#CC=C\")], molecularWeight=(52.0746,'amu')), Species(label=\"C3H5\", molecule=[Molecule(SMILES=\"[CH2]C=C\"), Molecule(SMILES=\"[CH2]C=C\")], molecularWeight=(41.0718,'amu'))]),\n",
       "  {'d12': 1.27452, 'd13': 2.68689, 'd23': 1.41709}),\n",
       " (Reaction(reactants=[Species(label=\"CH4O\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu')), Species(label=\"C4H3-1\", molecule=[Molecule(SMILES=\"C#C[C]=C\"), Molecule(SMILES=\"[CH]=C=C=C\")], molecularWeight=(51.0666,'amu'))], products=[Species(label=\"C4H4-1\", molecule=[Molecule(SMILES=\"C#CC=C\")], molecularWeight=(52.0746,'amu')), Species(label=\"CH3O\", molecule=[Molecule(SMILES=\"[CH2]O\")], molecularWeight=(31.0339,'amu'))]),\n",
       "  {'d12': 1.30557, 'd13': 2.66673, 'd23': 1.38363}),\n",
       " (Reaction(reactants=[Species(label=\"C2H6O\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C4H3-1\", molecule=[Molecule(SMILES=\"C#C[C]=C\"), Molecule(SMILES=\"[CH]=C=C=C\")], molecularWeight=(51.0666,'amu'))], products=[Species(label=\"C4H4-1\", molecule=[Molecule(SMILES=\"C#CC=C\")], molecularWeight=(52.0746,'amu')), Species(label=\"C2H5O\", molecule=[Molecule(SMILES=\"C[CH]O\")], molecularWeight=(45.0605,'amu'))]),\n",
       "  {'d12': 1.28694, 'd13': 2.66635, 'd23': 1.40233}),\n",
       " (Reaction(reactants=[Species(label=\"C2H4O-1\", molecule=[Molecule(SMILES=\"CC=O\")], molecularWeight=(44.0526,'amu')), Species(label=\"C4H3-1\", molecule=[Molecule(SMILES=\"C#C[C]=C\"), Molecule(SMILES=\"[CH]=C=C=C\")], molecularWeight=(51.0666,'amu'))], products=[Species(label=\"C4H4-1\", molecule=[Molecule(SMILES=\"C#CC=C\")], molecularWeight=(52.0746,'amu')), Species(label=\"C2H3O-1\", molecule=[Molecule(SMILES=\"C[C]=O\")], molecularWeight=(43.0446,'amu'))]),\n",
       "  {'d12': 1.27972, 'd13': 2.70939, 'd23': 1.44337}),\n",
       " (Reaction(reactants=[Species(label=\"C7H14O3\", molecule=[Molecule(SMILES=\"CC(C)C(=O)C(C)(C)OO\")], molecularWeight=(146.184,'amu')), Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'))], products=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"C7H13O3\", molecule=[Molecule(SMILES=\"[CH2]C(C)C(=O)C(C)(C)OO\")], molecularWeight=(145.176,'amu'))]),\n",
       "  {'d12': 1.36184, 'd13': 2.27416, 'd23': 0.916182}),\n",
       " (Reaction(reactants=[Species(label=\"C3H5-2\", molecule=[Molecule(SMILES=\"C=[C]C\")], molecularWeight=(41.0718,'amu')), Species(label=\"C4H8O3\", molecule=[Molecule(SMILES=\"CC(C)C(=O)OO\")], molecularWeight=(104.105,'amu'))], products=[Species(label=\"C3H6-2\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"C4H7O3\", molecule=[Molecule(SMILES=\"CC(C)C(=O)O[O]\")], molecularWeight=(103.097,'amu'))]),\n",
       "  {'d12': 1.20349, 'd13': 2.49703, 'd23': 1.30031}),\n",
       " (Reaction(reactants=[Species(label=\"CH2O\", molecule=[Molecule(SMILES=\"C=O\")], molecularWeight=(30.026,'amu')), Species(label=\"C4H7O3\", molecule=[Molecule(SMILES=\"CC(C)C(=O)O[O]\")], molecularWeight=(103.097,'amu'))], products=[Species(label=\"C4H8O3\", molecule=[Molecule(SMILES=\"CC(C)C(=O)OO\")], molecularWeight=(104.105,'amu')), Species(label=\"CHO\", molecule=[Molecule(SMILES=\"[CH]=O\")], molecularWeight=(29.018,'amu'))]),\n",
       "  {'d12': 1.24357, 'd13': 2.51754, 'd23': 1.31034}),\n",
       " (Reaction(reactants=[Species(label=\"C4H5O\", molecule=[Molecule(SMILES=\"[CH2]C(C)=C=O\"), Molecule(SMILES=\"C=C(C)[C]=O\")], molecularWeight=(69.0819,'amu')), Species(label=\"HO2\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"C4H6O\", molecule=[Molecule(SMILES=\"CC(C)=C=O\")], molecularWeight=(70.0898,'amu')), Species(label=\"O2\", molecule=[Molecule(SMILES=\"[O][O]\")], molecularWeight=(31.9988,'amu'))]),\n",
       "  {'d12': 1.13391, 'd13': 2.58993, 'd23': 1.47468}),\n",
       " (Reaction(reactants=[Species(label=\"C4H6O\", molecule=[Molecule(SMILES=\"CC(C)=C=O\")], molecularWeight=(70.0898,'amu')), Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'))], products=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"C4H5O\", molecule=[Molecule(SMILES=\"[CH2]C(C)=C=O\"), Molecule(SMILES=\"C=C(C)[C]=O\")], molecularWeight=(69.0819,'amu'))]),\n",
       "  {'d12': 1.27258, 'd13': 2.29683, 'd23': 1.02425}),\n",
       " (Reaction(reactants=[Species(label=\"C4H6O\", molecule=[Molecule(SMILES=\"CC(C)=C=O\")], molecularWeight=(70.0898,'amu')), Species(label=\"O\", molecule=[Molecule(SMILES=\"[O]\")], molecularWeight=(15.9994,'amu'))], products=[Species(label=\"HO-1\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu')), Species(label=\"C4H5O\", molecule=[Molecule(SMILES=\"[CH2]C(C)=C=O\"), Molecule(SMILES=\"C=C(C)[C]=O\")], molecularWeight=(69.0819,'amu'))]),\n",
       "  {'d12': 1.19795, 'd13': 2.57366, 'd23': 1.38024}),\n",
       " (Reaction(reactants=[Species(label=\"C4H6O\", molecule=[Molecule(SMILES=\"CC(C)=C=O\")], molecularWeight=(70.0898,'amu')), Species(label=\"HO\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu'))], products=[Species(label=\"H2O\", molecule=[Molecule(SMILES=\"O\")], molecularWeight=(18.0153,'amu')), Species(label=\"C4H5O\", molecule=[Molecule(SMILES=\"[CH2]C(C)=C=O\"), Molecule(SMILES=\"C=C(C)[C]=O\")], molecularWeight=(69.0819,'amu'))]),\n",
       "  {'d12': 1.13826, 'd13': 2.68698, 'd23': 1.56688}),\n",
       " (Reaction(reactants=[Species(label=\"C4H6O\", molecule=[Molecule(SMILES=\"CC(C)=C=O\")], molecularWeight=(70.0898,'amu')), Species(label=\"C3H3-2\", molecule=[Molecule(SMILES=\"C#C[CH2]\"), Molecule(SMILES=\"[CH]=C=C\")], molecularWeight=(39.0559,'amu'))], products=[Species(label=\"C3H4-1\", molecule=[Molecule(SMILES=\"C#CC\")], molecularWeight=(40.0639,'amu')), Species(label=\"C4H5O\", molecule=[Molecule(SMILES=\"[CH2]C(C)=C=O\"), Molecule(SMILES=\"C=C(C)[C]=O\")], molecularWeight=(69.0819,'amu'))]),\n",
       "  {'d12': 1.33334, 'd13': 2.71645, 'd23': 1.39021}),\n",
       " (Reaction(reactants=[Species(label=\"C4H6O\", molecule=[Molecule(SMILES=\"CC(C)=C=O\")], molecularWeight=(70.0898,'amu')), Species(label=\"C3H3\", molecule=[Molecule(SMILES=\"[CH]=C=C\"), Molecule(SMILES=\"C#C[CH2]\")], molecularWeight=(39.0559,'amu'))], products=[Species(label=\"C3H4\", molecule=[Molecule(SMILES=\"C=C=C\")], molecularWeight=(40.0639,'amu')), Species(label=\"C4H5O\", molecule=[Molecule(SMILES=\"[CH2]C(C)=C=O\"), Molecule(SMILES=\"C=C(C)[C]=O\")], molecularWeight=(69.0819,'amu'))]),\n",
       "  {'d12': 1.31592, 'd13': 2.68893, 'd23': 1.38866}),\n",
       " (Reaction(reactants=[Species(label=\"C4H6O\", molecule=[Molecule(SMILES=\"CC(C)=C=O\")], molecularWeight=(70.0898,'amu')), Species(label=\"C2H3\", molecule=[Molecule(SMILES=\"[CH]=C\")], molecularWeight=(27.0452,'amu'))], products=[Species(label=\"C2H4\", molecule=[Molecule(SMILES=\"C=C\")], molecularWeight=(28.0532,'amu')), Species(label=\"C4H5O\", molecule=[Molecule(SMILES=\"[CH2]C(C)=C=O\"), Molecule(SMILES=\"C=C(C)[C]=O\")], molecularWeight=(69.0819,'amu'))]),\n",
       "  {'d12': 1.24309, 'd13': 2.70749, 'd23': 1.47821}),\n",
       " (Reaction(reactants=[Species(label=\"C4H6O\", molecule=[Molecule(SMILES=\"CC(C)=C=O\")], molecularWeight=(70.0898,'amu')), Species(label=\"C3H5-2\", molecule=[Molecule(SMILES=\"C=[C]C\")], molecularWeight=(41.0718,'amu'))], products=[Species(label=\"C3H6-2\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"C4H5O\", molecule=[Molecule(SMILES=\"[CH2]C(C)=C=O\"), Molecule(SMILES=\"C=C(C)[C]=O\")], molecularWeight=(69.0819,'amu'))]),\n",
       "  {'d12': 1.26427, 'd13': 2.70747, 'd23': 1.45209}),\n",
       " (Reaction(reactants=[Species(label=\"C4H6O\", molecule=[Molecule(SMILES=\"CC(C)=C=O\")], molecularWeight=(70.0898,'amu')), Species(label=\"C2H3O\", molecule=[Molecule(SMILES=\"[CH2]C=O\"), Molecule(SMILES=\"C=C[O]\")], molecularWeight=(43.0446,'amu'))], products=[Species(label=\"C2H4O\", molecule=[Molecule(SMILES=\"CC=O\")], molecularWeight=(44.0526,'amu')), Species(label=\"C4H5O\", molecule=[Molecule(SMILES=\"[CH2]C(C)=C=O\"), Molecule(SMILES=\"C=C(C)[C]=O\")], molecularWeight=(69.0819,'amu'))]),\n",
       "  {'d12': 1.32269, 'd13': 2.70085, 'd23': 1.38658}),\n",
       " (Reaction(reactants=[Species(label=\"C4H6O\", molecule=[Molecule(SMILES=\"CC(C)=C=O\")], molecularWeight=(70.0898,'amu')), Species(label=\"CHO\", molecule=[Molecule(SMILES=\"[CH]=O\")], molecularWeight=(29.018,'amu'))], products=[Species(label=\"CH2O\", molecule=[Molecule(SMILES=\"C=O\")], molecularWeight=(30.026,'amu')), Species(label=\"C4H5O\", molecule=[Molecule(SMILES=\"[CH2]C(C)=C=O\"), Molecule(SMILES=\"C=C(C)[C]=O\")], molecularWeight=(69.0819,'amu'))]),\n",
       "  {'d12': 1.3794, 'd13': 2.71184, 'd23': 1.36693}),\n",
       " (Reaction(reactants=[Species(label=\"C4H6O\", molecule=[Molecule(SMILES=\"CC(C)=C=O\")], molecularWeight=(70.0898,'amu')), Species(label=\"C4H3\", molecule=[Molecule(SMILES=\"[CH]=CC#C\")], molecularWeight=(51.0666,'amu'))], products=[Species(label=\"C4H4\", molecule=[Molecule(SMILES=\"C#CC=C\")], molecularWeight=(52.0746,'amu')), Species(label=\"C4H5O\", molecule=[Molecule(SMILES=\"[CH2]C(C)=C=O\"), Molecule(SMILES=\"C=C(C)[C]=O\")], molecularWeight=(69.0819,'amu'))]),\n",
       "  {'d12': 1.22756, 'd13': 2.71548, 'd23': 1.50228}),\n",
       " (Reaction(reactants=[Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu')), Species(label=\"C4H6O3\", molecule=[Molecule(SMILES=\"C=C(C)C(=O)OO\")], molecularWeight=(102.089,'amu'))], products=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"C4H5O3\", molecule=[Molecule(SMILES=\"C=C(C)C(=O)O[O]\")], molecularWeight=(101.081,'amu'))]),\n",
       "  {'d12': 1.17221, 'd13': 2.10708, 'd23': 0.937577}),\n",
       " (Reaction(reactants=[Species(label=\"C3H4O-1\", molecule=[Molecule(SMILES=\"C=CC=O\")], molecularWeight=(56.0633,'amu')), Species(label=\"C4H5O3\", molecule=[Molecule(SMILES=\"C=C(C)C(=O)O[O]\")], molecularWeight=(101.081,'amu'))], products=[Species(label=\"C4H6O3\", molecule=[Molecule(SMILES=\"C=C(C)C(=O)OO\")], molecularWeight=(102.089,'amu')), Species(label=\"C3H3O-1\", molecule=[Molecule(SMILES=\"C=C[C]=O\"), Molecule(SMILES=\"[CH2]C=C=O\")], molecularWeight=(55.0553,'amu'))]),\n",
       "  {'d12': 1.20258, 'd13': 2.57887, 'd23': 1.39989}),\n",
       " (Reaction(reactants=[Species(label=\"C3H6O\", molecule=[Molecule(SMILES=\"CC(C)=O\")], molecularWeight=(58.0791,'amu')), Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'))], products=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"C3H5O\", molecule=[Molecule(SMILES=\"[CH2]C(C)=O\"), Molecule(SMILES=\"C=C(C)[O]\")], molecularWeight=(57.0712,'amu'))]),\n",
       "  {'d12': 1.29246, 'd13': 2.26945, 'd23': 0.977884}),\n",
       " (Reaction(reactants=[Species(label=\"C3H6O\", molecule=[Molecule(SMILES=\"CC(C)=O\")], molecularWeight=(58.0791,'amu')), Species(label=\"O\", molecule=[Molecule(SMILES=\"[O]\")], molecularWeight=(15.9994,'amu'))], products=[Species(label=\"HO-1\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu')), Species(label=\"C3H5O\", molecule=[Molecule(SMILES=\"[CH2]C(C)=O\"), Molecule(SMILES=\"C=C(C)[O]\")], molecularWeight=(57.0712,'amu'))]),\n",
       "  {'d12': 1.26772, 'd13': 2.50718, 'd23': 1.24182}),\n",
       " (Reaction(reactants=[Species(label=\"C3H6O\", molecule=[Molecule(SMILES=\"CC(C)=O\")], molecularWeight=(58.0791,'amu')), Species(label=\"HO\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu'))], products=[Species(label=\"H2O\", molecule=[Molecule(SMILES=\"O\")], molecularWeight=(18.0153,'amu')), Species(label=\"C3H5O\", molecule=[Molecule(SMILES=\"[CH2]C(C)=O\"), Molecule(SMILES=\"C=C(C)[O]\")], molecularWeight=(57.0712,'amu'))]),\n",
       "  {'d12': 1.17334, 'd13': 2.55818, 'd23': 1.3975}),\n",
       " (Reaction(reactants=[Species(label=\"C3H5O\", molecule=[Molecule(SMILES=\"[CH2]C(C)=O\"), Molecule(SMILES=\"C=C(C)[O]\")], molecularWeight=(57.0712,'amu')), Species(label=\"C3H4-1\", molecule=[Molecule(SMILES=\"C#CC\")], molecularWeight=(40.0639,'amu'))], products=[Species(label=\"C3H6O\", molecule=[Molecule(SMILES=\"CC(C)=O\")], molecularWeight=(58.0791,'amu')), Species(label=\"C3H3-2\", molecule=[Molecule(SMILES=\"C#C[CH2]\"), Molecule(SMILES=\"[CH]=C=C\")], molecularWeight=(39.0559,'amu'))]),\n",
       "  {'d12': 1.3314, 'd13': 2.68729, 'd23': 1.35655}),\n",
       " (Reaction(reactants=[Species(label=\"C3H5O\", molecule=[Molecule(SMILES=\"[CH2]C(C)=O\"), Molecule(SMILES=\"C=C(C)[O]\")], molecularWeight=(57.0712,'amu')), Species(label=\"C3H4\", molecule=[Molecule(SMILES=\"C=C=C\")], molecularWeight=(40.0639,'amu'))], products=[Species(label=\"C3H6O\", molecule=[Molecule(SMILES=\"CC(C)=O\")], molecularWeight=(58.0791,'amu')), Species(label=\"C3H3\", molecule=[Molecule(SMILES=\"[CH]=C=C\"), Molecule(SMILES=\"C#C[CH2]\")], molecularWeight=(39.0559,'amu'))]),\n",
       "  {'d12': 1.33117, 'd13': 2.67376, 'd23': 1.34695}),\n",
       " (Reaction(reactants=[Species(label=\"C3H5O\", molecule=[Molecule(SMILES=\"[CH2]C(C)=O\"), Molecule(SMILES=\"C=C(C)[O]\")], molecularWeight=(57.0712,'amu')), Species(label=\"C3H6\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu'))], products=[Species(label=\"C3H6O\", molecule=[Molecule(SMILES=\"CC(C)=O\")], molecularWeight=(58.0791,'amu')), Species(label=\"C3H5\", molecule=[Molecule(SMILES=\"[CH2]C=C\"), Molecule(SMILES=\"[CH2]C=C\")], molecularWeight=(41.0718,'amu'))]),\n",
       "  {'d12': 1.31181, 'd13': 2.6992, 'd23': 1.39115}),\n",
       " (Reaction(reactants=[Species(label=\"C3H6O\", molecule=[Molecule(SMILES=\"CC(C)=O\")], molecularWeight=(58.0791,'amu')), Species(label=\"C2H3\", molecule=[Molecule(SMILES=\"[CH]=C\")], molecularWeight=(27.0452,'amu'))], products=[Species(label=\"C2H4\", molecule=[Molecule(SMILES=\"C=C\")], molecularWeight=(28.0532,'amu')), Species(label=\"C3H5O\", molecule=[Molecule(SMILES=\"[CH2]C(C)=O\"), Molecule(SMILES=\"C=C(C)[O]\")], molecularWeight=(57.0712,'amu'))]),\n",
       "  {'d12': 1.25117, 'd13': 2.6909, 'd23': 1.44434}),\n",
       " (Reaction(reactants=[Species(label=\"C3H6O\", molecule=[Molecule(SMILES=\"CC(C)=O\")], molecularWeight=(58.0791,'amu')), Species(label=\"C3H7\", molecule=[Molecule(SMILES=\"[CH2]CC\")], molecularWeight=(43.0877,'amu'))], products=[Species(label=\"C3H8\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu')), Species(label=\"C3H5O\", molecule=[Molecule(SMILES=\"[CH2]C(C)=O\"), Molecule(SMILES=\"C=C(C)[O]\")], molecularWeight=(57.0712,'amu'))]),\n",
       "  {'d12': 1.304, 'd13': 2.69336, 'd23': 1.38996}),\n",
       " (Reaction(reactants=[Species(label=\"C3H6O\", molecule=[Molecule(SMILES=\"CC(C)=O\")], molecularWeight=(58.0791,'amu')), Species(label=\"C3H7-1\", molecule=[Molecule(SMILES=\"C[CH]C\")], molecularWeight=(43.0877,'amu'))], products=[Species(label=\"C3H8-1\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu')), Species(label=\"C3H5O\", molecule=[Molecule(SMILES=\"[CH2]C(C)=O\"), Molecule(SMILES=\"C=C(C)[O]\")], molecularWeight=(57.0712,'amu'))]),\n",
       "  {'d12': 1.32744, 'd13': 2.67448, 'd23': 1.36322}),\n",
       " (Reaction(reactants=[Species(label=\"C3H5O\", molecule=[Molecule(SMILES=\"[CH2]C(C)=O\"), Molecule(SMILES=\"C=C(C)[O]\")], molecularWeight=(57.0712,'amu')), Species(label=\"C2H6O\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu'))], products=[Species(label=\"C3H6O\", molecule=[Molecule(SMILES=\"CC(C)=O\")], molecularWeight=(58.0791,'amu')), Species(label=\"C2H5O\", molecule=[Molecule(SMILES=\"C[CH]O\")], molecularWeight=(45.0605,'amu'))]),\n",
       "  {'d12': 1.33278, 'd13': 2.68099, 'd23': 1.37871}),\n",
       " (Reaction(reactants=[Species(label=\"C3H6O\", molecule=[Molecule(SMILES=\"CC(C)=O\")], molecularWeight=(58.0791,'amu')), Species(label=\"C2H5O-1\", molecule=[Molecule(SMILES=\"[CH2]CO\")], molecularWeight=(45.0605,'amu'))], products=[Species(label=\"C2H6O-1\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C3H5O\", molecule=[Molecule(SMILES=\"[CH2]C(C)=O\"), Molecule(SMILES=\"C=C(C)[O]\")], molecularWeight=(57.0712,'amu'))]),\n",
       "  {'d12': 1.30451, 'd13': 2.69447, 'd23': 1.39121}),\n",
       " (Reaction(reactants=[Species(label=\"C3H5O\", molecule=[Molecule(SMILES=\"[CH2]C(C)=O\"), Molecule(SMILES=\"C=C(C)[O]\")], molecularWeight=(57.0712,'amu')), Species(label=\"C2H4O-1\", molecule=[Molecule(SMILES=\"CC=O\")], molecularWeight=(44.0526,'amu'))], products=[Species(label=\"C3H6O\", molecule=[Molecule(SMILES=\"CC(C)=O\")], molecularWeight=(58.0791,'amu')), Species(label=\"C2H3O-1\", molecule=[Molecule(SMILES=\"C[C]=O\")], molecularWeight=(43.0446,'amu'))]),\n",
       "  {'d12': 1.3104, 'd13': 2.73412, 'd23': 1.43504}),\n",
       " (Reaction(reactants=[Species(label=\"C3H5O\", molecule=[Molecule(SMILES=\"[CH2]C(C)=O\"), Molecule(SMILES=\"C=C(C)[O]\")], molecularWeight=(57.0712,'amu')), Species(label=\"C2H4O\", molecule=[Molecule(SMILES=\"CC=O\")], molecularWeight=(44.0526,'amu'))], products=[Species(label=\"C3H6O\", molecule=[Molecule(SMILES=\"CC(C)=O\")], molecularWeight=(58.0791,'amu')), Species(label=\"C2H3O\", molecule=[Molecule(SMILES=\"[CH2]C=O\"), Molecule(SMILES=\"C=C[O]\")], molecularWeight=(43.0446,'amu'))]),\n",
       "  {'d12': 1.33375, 'd13': 2.6698, 'd23': 1.34492}),\n",
       " (Reaction(reactants=[Species(label=\"C3H6O\", molecule=[Molecule(SMILES=\"CC(C)=O\")], molecularWeight=(58.0791,'amu')), Species(label=\"C2HO\", molecule=[Molecule(SMILES=\"[CH]=C=O\"), Molecule(SMILES=\"C#C[O]\")], molecularWeight=(41.0287,'amu'))], products=[Species(label=\"C2H2O\", molecule=[Molecule(SMILES=\"C=C=O\")], molecularWeight=(42.0367,'amu')), Species(label=\"C3H5O\", molecule=[Molecule(SMILES=\"[CH2]C(C)=O\"), Molecule(SMILES=\"C=C(C)[O]\")], molecularWeight=(57.0712,'amu'))]),\n",
       "  {'d12': 1.24384, 'd13': 2.6519, 'd23': 1.40806}),\n",
       " (Reaction(reactants=[Species(label=\"C3H5O\", molecule=[Molecule(SMILES=\"[CH2]C(C)=O\"), Molecule(SMILES=\"C=C(C)[O]\")], molecularWeight=(57.0712,'amu')), Species(label=\"CH4O\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu'))], products=[Species(label=\"C3H6O\", molecule=[Molecule(SMILES=\"CC(C)=O\")], molecularWeight=(58.0791,'amu')), Species(label=\"CH3O\", molecule=[Molecule(SMILES=\"[CH2]O\")], molecularWeight=(31.0339,'amu'))]),\n",
       "  {'d12': 1.34429, 'd13': 2.69505, 'd23': 1.35705}),\n",
       " (Reaction(reactants=[Species(label=\"C3H6O\", molecule=[Molecule(SMILES=\"CC(C)=O\")], molecularWeight=(58.0791,'amu')), Species(label=\"C2H\", molecule=[Molecule(SMILES=\"[C]#C\")], molecularWeight=(25.0293,'amu'))], products=[Species(label=\"C2H2\", molecule=[Molecule(SMILES=\"C#C\")], molecularWeight=(26.0373,'amu')), Species(label=\"C3H5O\", molecule=[Molecule(SMILES=\"[CH2]C(C)=O\"), Molecule(SMILES=\"C=C(C)[O]\")], molecularWeight=(57.0712,'amu'))]),\n",
       "  {'d12': 1.13451, 'd13': 2.82673, 'd23': 1.7064}),\n",
       " (Reaction(reactants=[Species(label=\"C3H5O\", molecule=[Molecule(SMILES=\"[CH2]C(C)=O\"), Molecule(SMILES=\"C=C(C)[O]\")], molecularWeight=(57.0712,'amu')), Species(label=\"C3H4O\", molecule=[Molecule(SMILES=\"CC=C=O\")], molecularWeight=(56.0633,'amu'))], products=[Species(label=\"C3H6O\", molecule=[Molecule(SMILES=\"CC(C)=O\")], molecularWeight=(58.0791,'amu')), Species(label=\"C3H3O\", molecule=[Molecule(SMILES=\"[CH2]C=C=O\"), Molecule(SMILES=\"C=C[C]=O\")], molecularWeight=(55.0553,'amu'))]),\n",
       "  {'d12': 1.31947, 'd13': 2.70389, 'd23': 1.39347}),\n",
       " (Reaction(reactants=[Species(label=\"C3H5O\", molecule=[Molecule(SMILES=\"[CH2]C(C)=O\"), Molecule(SMILES=\"C=C(C)[O]\")], molecularWeight=(57.0712,'amu')), Species(label=\"C3H4O-1\", molecule=[Molecule(SMILES=\"C=CC=O\")], molecularWeight=(56.0633,'amu'))], products=[Species(label=\"C3H6O\", molecule=[Molecule(SMILES=\"CC(C)=O\")], molecularWeight=(58.0791,'amu')), Species(label=\"C3H3O-1\", molecule=[Molecule(SMILES=\"C=C[C]=O\"), Molecule(SMILES=\"[CH2]C=C=O\")], molecularWeight=(55.0553,'amu'))]),\n",
       "  {'d12': 1.3159, 'd13': 2.7251, 'd23': 1.42272}),\n",
       " (Reaction(reactants=[Species(label=\"C4H5\", molecule=[Molecule(SMILES=\"[CH]=CC=C\")], molecularWeight=(53.0825,'amu')), Species(label=\"CH4\", molecule=[Molecule(SMILES=\"C\")], molecularWeight=(16.0425,'amu'))], products=[Species(label=\"C4H6\", molecule=[Molecule(SMILES=\"C=CC=C\")], molecularWeight=(54.0904,'amu')), Species(label=\"CH3\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu'))]),\n",
       "  {'d12': 1.30083, 'd13': 2.67241, 'd23': 1.37193}),\n",
       " (Reaction(reactants=[Species(label=\"C4H5-1\", molecule=[Molecule(SMILES=\"C=[C]C=C\"), Molecule(SMILES=\"[CH2]C=C=C\")], molecularWeight=(53.0825,'amu')), Species(label=\"C3H6\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu'))], products=[Species(label=\"C4H6-1\", molecule=[Molecule(SMILES=\"C=CC=C\")], molecularWeight=(54.0904,'amu')), Species(label=\"C3H5\", molecule=[Molecule(SMILES=\"[CH2]C=C\"), Molecule(SMILES=\"[CH2]C=C\")], molecularWeight=(41.0718,'amu'))]),\n",
       "  {'d12': 1.28525, 'd13': 2.69021, 'd23': 1.41027}),\n",
       " (Reaction(reactants=[Species(label=\"C5H8\", molecule=[Molecule(SMILES=\"C=CC=CC\")], molecularWeight=(68.117,'amu')), Species(label=\"C3H5\", molecule=[Molecule(SMILES=\"[CH2]C=C\"), Molecule(SMILES=\"[CH2]C=C\")], molecularWeight=(41.0718,'amu'))], products=[Species(label=\"C3H6\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"C5H7\", molecule=[Molecule(SMILES=\"[CH2]C=CC=C\"), Molecule(SMILES=\"C=C[CH]C=C\"), Molecule(SMILES=\"[CH2]C=CC=C\")], molecularWeight=(67.1091,'amu'))]),\n",
       "  {'d12': 1.33035, 'd13': 2.69608, 'd23': 1.37277}),\n",
       " (Reaction(reactants=[Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu')), Species(label=\"C5H8\", molecule=[Molecule(SMILES=\"C=CC=CC\")], molecularWeight=(68.117,'amu'))], products=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"C5H7\", molecule=[Molecule(SMILES=\"[CH2]C=CC=C\"), Molecule(SMILES=\"C=C[CH]C=C\"), Molecule(SMILES=\"[CH2]C=CC=C\")], molecularWeight=(67.1091,'amu'))]),\n",
       "  {'d12': 1.25278, 'd13': 2.2939, 'd23': 1.04276}),\n",
       " (Reaction(reactants=[Species(label=\"C2H3\", molecule=[Molecule(SMILES=\"[CH]=C\")], molecularWeight=(27.0452,'amu')), Species(label=\"C5H8\", molecule=[Molecule(SMILES=\"C=CC=CC\")], molecularWeight=(68.117,'amu'))], products=[Species(label=\"C2H4\", molecule=[Molecule(SMILES=\"C=C\")], molecularWeight=(28.0532,'amu')), Species(label=\"C5H7\", molecule=[Molecule(SMILES=\"[CH2]C=CC=C\"), Molecule(SMILES=\"C=C[CH]C=C\"), Molecule(SMILES=\"[CH2]C=CC=C\")], molecularWeight=(67.1091,'amu'))]),\n",
       "  {'d12': 1.22446, 'd13': 2.72203, 'd23': 1.50747}),\n",
       " (Reaction(reactants=[Species(label=\"C3H5-2\", molecule=[Molecule(SMILES=\"C=[C]C\")], molecularWeight=(41.0718,'amu')), Species(label=\"C5H8\", molecule=[Molecule(SMILES=\"C=CC=CC\")], molecularWeight=(68.117,'amu'))], products=[Species(label=\"C3H6-2\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"C5H7\", molecule=[Molecule(SMILES=\"[CH2]C=CC=C\"), Molecule(SMILES=\"C=C[CH]C=C\"), Molecule(SMILES=\"[CH2]C=CC=C\")], molecularWeight=(67.1091,'amu'))]),\n",
       "  {'d12': 1.24194, 'd13': 2.71985, 'd23': 1.48174}),\n",
       " (Reaction(reactants=[Species(label=\"C3H3\", molecule=[Molecule(SMILES=\"[CH]=C=C\"), Molecule(SMILES=\"C#C[CH2]\")], molecularWeight=(39.0559,'amu')), Species(label=\"C5H8\", molecule=[Molecule(SMILES=\"C=CC=CC\")], molecularWeight=(68.117,'amu'))], products=[Species(label=\"C3H4\", molecule=[Molecule(SMILES=\"C=C=C\")], molecularWeight=(40.0639,'amu')), Species(label=\"C5H7\", molecule=[Molecule(SMILES=\"[CH2]C=CC=C\"), Molecule(SMILES=\"C=C[CH]C=C\"), Molecule(SMILES=\"[CH2]C=CC=C\")], molecularWeight=(67.1091,'amu'))]),\n",
       "  {'d12': 1.29177, 'd13': 2.69187, 'd23': 1.41098}),\n",
       " (Reaction(reactants=[Species(label=\"C4H3-1\", molecule=[Molecule(SMILES=\"C#C[C]=C\"), Molecule(SMILES=\"[CH]=C=C=C\")], molecularWeight=(51.0666,'amu')), Species(label=\"C5H8\", molecule=[Molecule(SMILES=\"C=CC=CC\")], molecularWeight=(68.117,'amu'))], products=[Species(label=\"C4H4-1\", molecule=[Molecule(SMILES=\"C#CC=C\")], molecularWeight=(52.0746,'amu')), Species(label=\"C5H7\", molecule=[Molecule(SMILES=\"[CH2]C=CC=C\"), Molecule(SMILES=\"C=C[CH]C=C\"), Molecule(SMILES=\"[CH2]C=CC=C\")], molecularWeight=(67.1091,'amu'))]),\n",
       "  {'d12': 1.25846, 'd13': 2.69783, 'd23': 1.44527}),\n",
       " (Reaction(reactants=[Species(label=\"C4H5\", molecule=[Molecule(SMILES=\"[CH]=CC=C\")], molecularWeight=(53.0825,'amu')), Species(label=\"C5H8\", molecule=[Molecule(SMILES=\"C=CC=CC\")], molecularWeight=(68.117,'amu'))], products=[Species(label=\"C4H6\", molecule=[Molecule(SMILES=\"C=CC=C\")], molecularWeight=(54.0904,'amu')), Species(label=\"C5H7\", molecule=[Molecule(SMILES=\"[CH2]C=CC=C\"), Molecule(SMILES=\"C=C[CH]C=C\"), Molecule(SMILES=\"[CH2]C=CC=C\")], molecularWeight=(67.1091,'amu'))]),\n",
       "  {'d12': 1.23044, 'd13': 2.73213, 'd23': 1.50298}),\n",
       " (Reaction(reactants=[Species(label=\"C4H5-1\", molecule=[Molecule(SMILES=\"C=[C]C=C\"), Molecule(SMILES=\"[CH2]C=C=C\")], molecularWeight=(53.0825,'amu')), Species(label=\"C5H8\", molecule=[Molecule(SMILES=\"C=CC=CC\")], molecularWeight=(68.117,'amu'))], products=[Species(label=\"C4H6-1\", molecule=[Molecule(SMILES=\"C=CC=C\")], molecularWeight=(54.0904,'amu')), Species(label=\"C5H7\", molecule=[Molecule(SMILES=\"[CH2]C=CC=C\"), Molecule(SMILES=\"C=C[CH]C=C\"), Molecule(SMILES=\"[CH2]C=CC=C\")], molecularWeight=(67.1091,'amu'))]),\n",
       "  {'d12': 1.23344, 'd13': 2.72066, 'd23': 1.49618}),\n",
       " (Reaction(reactants=[Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu')), Species(label=\"C6H8-3\", molecule=[Molecule(SMILES=\"C1C=CCCC=1\")], molecularWeight=(80.1277,'amu'))], products=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"C6H7-3\", molecule=[Molecule(SMILES=\"[CH]1C=CC=CC1\"), Molecule(SMILES=\"[CH]1C=CCC=C1\"), Molecule(SMILES=\"[CH]1C=CC=CC1\")], molecularWeight=(79.1198,'amu'))]),\n",
       "  {'d12': 1.22195, 'd13': 2.31786, 'd23': 1.10827}),\n",
       " (Reaction(reactants=[Species(label=\"C2H3\", molecule=[Molecule(SMILES=\"[CH]=C\")], molecularWeight=(27.0452,'amu')), Species(label=\"C6H8-3\", molecule=[Molecule(SMILES=\"C1C=CCCC=1\")], molecularWeight=(80.1277,'amu'))], products=[Species(label=\"C2H4\", molecule=[Molecule(SMILES=\"C=C\")], molecularWeight=(28.0532,'amu')), Species(label=\"C6H7-3\", molecule=[Molecule(SMILES=\"[CH]1C=CC=CC1\"), Molecule(SMILES=\"[CH]1C=CCC=C1\"), Molecule(SMILES=\"[CH]1C=CC=CC1\")], molecularWeight=(79.1198,'amu'))]),\n",
       "  {'d12': 1.22334, 'd13': 2.70803, 'd23': 1.49591}),\n",
       " (Reaction(reactants=[Species(label=\"C4H6-1\", molecule=[Molecule(SMILES=\"C=CC=C\")], molecularWeight=(54.0904,'amu')), Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'))], products=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"C4H5-1\", molecule=[Molecule(SMILES=\"C=[C]C=C\"), Molecule(SMILES=\"[CH2]C=C=C\")], molecularWeight=(53.0825,'amu'))]),\n",
       "  {'d12': 1.34474, 'd13': 2.26775, 'd23': 0.925569}),\n",
       " (Reaction(reactants=[Species(label=\"C4H6-1\", molecule=[Molecule(SMILES=\"C=CC=C\")], molecularWeight=(54.0904,'amu')), Species(label=\"HO\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu'))], products=[Species(label=\"H2O\", molecule=[Molecule(SMILES=\"O\")], molecularWeight=(18.0153,'amu')), Species(label=\"C4H5-1\", molecule=[Molecule(SMILES=\"C=[C]C=C\"), Molecule(SMILES=\"[CH2]C=C=C\")], molecularWeight=(53.0825,'amu'))]),\n",
       "  {'d12': 1.17381, 'd13': 2.52182, 'd23': 1.37475}),\n",
       " (Reaction(reactants=[Species(label=\"C5H8\", molecule=[Molecule(SMILES=\"C=CC=CC\")], molecularWeight=(68.117,'amu')), Species(label=\"HO\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu'))], products=[Species(label=\"H2O\", molecule=[Molecule(SMILES=\"O\")], molecularWeight=(18.0153,'amu')), Species(label=\"C5H7\", molecule=[Molecule(SMILES=\"[CH2]C=CC=C\"), Molecule(SMILES=\"C=C[CH]C=C\"), Molecule(SMILES=\"[CH2]C=CC=C\")], molecularWeight=(67.1091,'amu'))]),\n",
       "  {'d12': 1.15346, 'd13': 2.61123, 'd23': 1.48476}),\n",
       " (Reaction(reactants=[Species(label=\"C6H8-3\", molecule=[Molecule(SMILES=\"C1C=CCCC=1\")], molecularWeight=(80.1277,'amu')), Species(label=\"HO\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu'))], products=[Species(label=\"H2O\", molecule=[Molecule(SMILES=\"O\")], molecularWeight=(18.0153,'amu')), Species(label=\"C6H7-3\", molecule=[Molecule(SMILES=\"[CH]1C=CC=CC1\"), Molecule(SMILES=\"[CH]1C=CCC=C1\"), Molecule(SMILES=\"[CH]1C=CC=CC1\")], molecularWeight=(79.1198,'amu'))]),\n",
       "  {'d12': 1.14956, 'd13': 2.63671, 'd23': 1.55043}),\n",
       " (Reaction(reactants=[Species(label=\"C4H5-1\", molecule=[Molecule(SMILES=\"C=[C]C=C\"), Molecule(SMILES=\"[CH2]C=C=C\")], molecularWeight=(53.0825,'amu')), Species(label=\"HO2\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"C4H6-1\", molecule=[Molecule(SMILES=\"C=CC=C\")], molecularWeight=(54.0904,'amu')), Species(label=\"O2\", molecule=[Molecule(SMILES=\"[O][O]\")], molecularWeight=(31.9988,'amu'))]),\n",
       "  {'d12': 1.09601, 'd13': 2.5987, 'd23': 1.51283}),\n",
       " (Reaction(reactants=[Species(label=\"C5H7\", molecule=[Molecule(SMILES=\"[CH2]C=CC=C\"), Molecule(SMILES=\"C=C[CH]C=C\"), Molecule(SMILES=\"[CH2]C=CC=C\")], molecularWeight=(67.1091,'amu')), Species(label=\"HO2\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"C5H8\", molecule=[Molecule(SMILES=\"C=CC=CC\")], molecularWeight=(68.117,'amu')), Species(label=\"O2\", molecule=[Molecule(SMILES=\"[O][O]\")], molecularWeight=(31.9988,'amu'))]),\n",
       "  {'d12': 1.17121, 'd13': 2.56276, 'd23': 1.40169}),\n",
       " (Reaction(reactants=[Species(label=\"C6H7-3\", molecule=[Molecule(SMILES=\"[CH]1C=CC=CC1\"), Molecule(SMILES=\"[CH]1C=CCC=C1\"), Molecule(SMILES=\"[CH]1C=CC=CC1\")], molecularWeight=(79.1198,'amu')), Species(label=\"HO2\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"C6H8-3\", molecule=[Molecule(SMILES=\"C1C=CCCC=1\")], molecularWeight=(80.1277,'amu')), Species(label=\"O2\", molecule=[Molecule(SMILES=\"[O][O]\")], molecularWeight=(31.9988,'amu'))]),\n",
       "  {'d12': 1.19836, 'd13': 2.58114, 'd23': 1.3926}),\n",
       " (Reaction(reactants=[Species(label=\"C4H5-1\", molecule=[Molecule(SMILES=\"C=[C]C=C\"), Molecule(SMILES=\"[CH2]C=C=C\")], molecularWeight=(53.0825,'amu')), Species(label=\"H2O2\", molecule=[Molecule(SMILES=\"OO\")], molecularWeight=(34.0147,'amu'))], products=[Species(label=\"C4H6-1\", molecule=[Molecule(SMILES=\"C=CC=C\")], molecularWeight=(54.0904,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))]),\n",
       "  {'d12': 1.17101, 'd13': 2.4995, 'd23': 1.33502}),\n",
       " (Reaction(reactants=[Species(label=\"C5H8\", molecule=[Molecule(SMILES=\"C=CC=CC\")], molecularWeight=(68.117,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"H2O2\", molecule=[Molecule(SMILES=\"OO\")], molecularWeight=(34.0147,'amu')), Species(label=\"C5H7\", molecule=[Molecule(SMILES=\"[CH2]C=CC=C\"), Molecule(SMILES=\"C=C[CH]C=C\"), Molecule(SMILES=\"[CH2]C=CC=C\")], molecularWeight=(67.1091,'amu'))]),\n",
       "  {'d12': 1.2625, 'd13': 2.53577, 'd23': 1.27831}),\n",
       " (Reaction(reactants=[Species(label=\"C6H8-3\", molecule=[Molecule(SMILES=\"C1C=CCCC=1\")], molecularWeight=(80.1277,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"H2O2\", molecule=[Molecule(SMILES=\"OO\")], molecularWeight=(34.0147,'amu')), Species(label=\"C6H7-3\", molecule=[Molecule(SMILES=\"[CH]1C=CC=CC1\"), Molecule(SMILES=\"[CH]1C=CCC=C1\"), Molecule(SMILES=\"[CH]1C=CC=CC1\")], molecularWeight=(79.1198,'amu'))]),\n",
       "  {'d12': 1.25002, 'd13': 2.55894, 'd23': 1.31685}),\n",
       " (Reaction(reactants=[Species(label=\"C4H5\", molecule=[Molecule(SMILES=\"[CH]=CC=C\")], molecularWeight=(53.0825,'amu')), Species(label=\"C3H4-1\", molecule=[Molecule(SMILES=\"C#CC\")], molecularWeight=(40.0639,'amu'))], products=[Species(label=\"C4H6\", molecule=[Molecule(SMILES=\"C=CC=C\")], molecularWeight=(54.0904,'amu')), Species(label=\"C3H3-2\", molecule=[Molecule(SMILES=\"C#C[CH2]\"), Molecule(SMILES=\"[CH]=C=C\")], molecularWeight=(39.0559,'amu'))]),\n",
       "  {'d12': 1.24326, 'd13': 2.69413, 'd23': 1.45773}),\n",
       " (Reaction(reactants=[Species(label=\"C4H5-1\", molecule=[Molecule(SMILES=\"C=[C]C=C\"), Molecule(SMILES=\"[CH2]C=C=C\")], molecularWeight=(53.0825,'amu')), Species(label=\"C3H4\", molecule=[Molecule(SMILES=\"C=C=C\")], molecularWeight=(40.0639,'amu'))], products=[Species(label=\"C4H6-1\", molecule=[Molecule(SMILES=\"C=CC=C\")], molecularWeight=(54.0904,'amu')), Species(label=\"C3H3\", molecule=[Molecule(SMILES=\"[CH]=C=C\"), Molecule(SMILES=\"C#C[CH2]\")], molecularWeight=(39.0559,'amu'))]),\n",
       "  {'d12': 1.30619, 'd13': 2.65607, 'd23': 1.35764}),\n",
       " (Reaction(reactants=[Species(label=\"C4H6\", molecule=[Molecule(SMILES=\"C=CC=C\")], molecularWeight=(54.0904,'amu')), Species(label=\"C6H5\", molecule=[Molecule(SMILES=\"[c]1ccccc1\")], molecularWeight=(77.1039,'amu'))], products=[Species(label=\"C6H6\", molecule=[Molecule(SMILES=\"c1ccccc1\")], molecularWeight=(78.1118,'amu')), Species(label=\"C4H5\", molecule=[Molecule(SMILES=\"[CH]=CC=C\")], molecularWeight=(53.0825,'amu'))]),\n",
       "  {'d12': 1.31915, 'd13': 2.6379, 'd23': 1.32869}),\n",
       " (Reaction(reactants=[Species(label=\"C4H6-1\", molecule=[Molecule(SMILES=\"C=CC=C\")], molecularWeight=(54.0904,'amu')), Species(label=\"C6H5\", molecule=[Molecule(SMILES=\"[c]1ccccc1\")], molecularWeight=(77.1039,'amu'))], products=[Species(label=\"C6H6\", molecule=[Molecule(SMILES=\"c1ccccc1\")], molecularWeight=(78.1118,'amu')), Species(label=\"C4H5-1\", molecule=[Molecule(SMILES=\"C=[C]C=C\"), Molecule(SMILES=\"[CH2]C=C=C\")], molecularWeight=(53.0825,'amu'))]),\n",
       "  {'d12': 1.26785, 'd13': 2.66171, 'd23': 1.39908}),\n",
       " (Reaction(reactants=[Species(label=\"C2H3\", molecule=[Molecule(SMILES=\"[CH]=C\")], molecularWeight=(27.0452,'amu')), Species(label=\"C4H6-1\", molecule=[Molecule(SMILES=\"C=CC=C\")], molecularWeight=(54.0904,'amu'))], products=[Species(label=\"C2H4\", molecule=[Molecule(SMILES=\"C=C\")], molecularWeight=(28.0532,'amu')), Species(label=\"C4H5-1\", molecule=[Molecule(SMILES=\"C=[C]C=C\"), Molecule(SMILES=\"[CH2]C=C=C\")], molecularWeight=(53.0825,'amu'))]),\n",
       "  {'d12': 1.28122, 'd13': 2.65101, 'd23': 1.38457}),\n",
       " (Reaction(reactants=[Species(label=\"C3H5-1\", molecule=[Molecule(SMILES=\"[CH]=CC\")], molecularWeight=(41.0718,'amu')), Species(label=\"C4H6-1\", molecule=[Molecule(SMILES=\"C=CC=C\")], molecularWeight=(54.0904,'amu'))], products=[Species(label=\"C3H6-1\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"C4H5-1\", molecule=[Molecule(SMILES=\"C=[C]C=C\"), Molecule(SMILES=\"[CH2]C=C=C\")], molecularWeight=(53.0825,'amu'))]),\n",
       "  {'d12': 1.27479, 'd13': 2.65584, 'd23': 1.38786}),\n",
       " (Reaction(reactants=[Species(label=\"C3H5-2\", molecule=[Molecule(SMILES=\"C=[C]C\")], molecularWeight=(41.0718,'amu')), Species(label=\"C4H6-1\", molecule=[Molecule(SMILES=\"C=CC=C\")], molecularWeight=(54.0904,'amu'))], products=[Species(label=\"C3H6-2\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"C4H5-1\", molecule=[Molecule(SMILES=\"C=[C]C=C\"), Molecule(SMILES=\"[CH2]C=C=C\")], molecularWeight=(53.0825,'amu'))]),\n",
       "  {'d12': 1.34806, 'd13': 2.66402, 'd23': 1.31616}),\n",
       " (Reaction(reactants=[Species(label=\"C4H3\", molecule=[Molecule(SMILES=\"[CH]=CC#C\")], molecularWeight=(51.0666,'amu')), Species(label=\"C4H6-1\", molecule=[Molecule(SMILES=\"C=CC=C\")], molecularWeight=(54.0904,'amu'))], products=[Species(label=\"C4H4\", molecule=[Molecule(SMILES=\"C#CC=C\")], molecularWeight=(52.0746,'amu')), Species(label=\"C4H5-1\", molecule=[Molecule(SMILES=\"C=[C]C=C\"), Molecule(SMILES=\"[CH2]C=C=C\")], molecularWeight=(53.0825,'amu'))]),\n",
       "  {'d12': 1.26407, 'd13': 2.6525, 'd23': 1.40244}),\n",
       " (Reaction(reactants=[Species(label=\"C3H4O\", molecule=[Molecule(SMILES=\"CC=C=O\")], molecularWeight=(56.0633,'amu')), Species(label=\"C4H5-1\", molecule=[Molecule(SMILES=\"C=[C]C=C\"), Molecule(SMILES=\"[CH2]C=C=C\")], molecularWeight=(53.0825,'amu'))], products=[Species(label=\"C4H6-1\", molecule=[Molecule(SMILES=\"C=CC=C\")], molecularWeight=(54.0904,'amu')), Species(label=\"C3H3O\", molecule=[Molecule(SMILES=\"[CH2]C=C=O\"), Molecule(SMILES=\"C=C[C]=O\")], molecularWeight=(55.0553,'amu'))]),\n",
       "  {'d12': 1.29046, 'd13': 2.69234, 'd23': 1.40769}),\n",
       " (Reaction(reactants=[Species(label=\"C4H5\", molecule=[Molecule(SMILES=\"[CH]=CC=C\")], molecularWeight=(53.0825,'amu')), Species(label=\"C2H4\", molecule=[Molecule(SMILES=\"C=C\")], molecularWeight=(28.0532,'amu'))], products=[Species(label=\"C4H6\", molecule=[Molecule(SMILES=\"C=CC=C\")], molecularWeight=(54.0904,'amu')), Species(label=\"C2H3\", molecule=[Molecule(SMILES=\"[CH]=C\")], molecularWeight=(27.0452,'amu'))]),\n",
       "  {'d12': 1.31168, 'd13': 2.63523, 'd23': 1.33775}),\n",
       " (Reaction(reactants=[Species(label=\"C4H5\", molecule=[Molecule(SMILES=\"[CH]=CC=C\")], molecularWeight=(53.0825,'amu')), Species(label=\"C3H8\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu'))], products=[Species(label=\"C4H6\", molecule=[Molecule(SMILES=\"C=CC=C\")], molecularWeight=(54.0904,'amu')), Species(label=\"C3H7\", molecule=[Molecule(SMILES=\"[CH2]CC\")], molecularWeight=(43.0877,'amu'))]),\n",
       "  {'d12': 1.27788, 'd13': 2.68277, 'd23': 1.41052}),\n",
       " (Reaction(reactants=[Species(label=\"C5H8\", molecule=[Molecule(SMILES=\"C=CC=CC\")], molecularWeight=(68.117,'amu')), Species(label=\"C3H7\", molecule=[Molecule(SMILES=\"[CH2]CC\")], molecularWeight=(43.0877,'amu'))], products=[Species(label=\"C3H8\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu')), Species(label=\"C5H7\", molecule=[Molecule(SMILES=\"[CH2]C=CC=C\"), Molecule(SMILES=\"C=C[CH]C=C\"), Molecule(SMILES=\"[CH2]C=CC=C\")], molecularWeight=(67.1091,'amu'))]),\n",
       "  {'d12': 1.26652, 'd13': 2.7145, 'd23': 1.4522}),\n",
       " (Reaction(reactants=[Species(label=\"C6H8-3\", molecule=[Molecule(SMILES=\"C1C=CCCC=1\")], molecularWeight=(80.1277,'amu')), Species(label=\"C3H7\", molecule=[Molecule(SMILES=\"[CH2]CC\")], molecularWeight=(43.0877,'amu'))], products=[Species(label=\"C3H8\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu')), Species(label=\"C6H7-3\", molecule=[Molecule(SMILES=\"[CH]1C=CC=CC1\"), Molecule(SMILES=\"[CH]1C=CCC=C1\"), Molecule(SMILES=\"[CH]1C=CC=CC1\")], molecularWeight=(79.1198,'amu'))]),\n",
       "  {'d12': 1.25108, 'd13': 2.73836, 'd23': 1.49045}),\n",
       " (Reaction(reactants=[Species(label=\"C4H5\", molecule=[Molecule(SMILES=\"[CH]=CC=C\")], molecularWeight=(53.0825,'amu')), Species(label=\"C3H8-1\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu'))], products=[Species(label=\"C4H6\", molecule=[Molecule(SMILES=\"C=CC=C\")], molecularWeight=(54.0904,'amu')), Species(label=\"C3H7-1\", molecule=[Molecule(SMILES=\"C[CH]C\")], molecularWeight=(43.0877,'amu'))]),\n",
       "  {'d12': 1.26709, 'd13': 2.67652, 'd23': 1.43051}),\n",
       " (Reaction(reactants=[Species(label=\"C2HO\", molecule=[Molecule(SMILES=\"[CH]=C=O\"), Molecule(SMILES=\"C#C[O]\")], molecularWeight=(41.0287,'amu')), Species(label=\"C6H8-3\", molecule=[Molecule(SMILES=\"C1C=CCCC=1\")], molecularWeight=(80.1277,'amu'))], products=[Species(label=\"C2H2O\", molecule=[Molecule(SMILES=\"C=C=O\")], molecularWeight=(42.0367,'amu')), Species(label=\"C6H7-3\", molecule=[Molecule(SMILES=\"[CH]1C=CC=CC1\"), Molecule(SMILES=\"[CH]1C=CCC=C1\"), Molecule(SMILES=\"[CH]1C=CC=CC1\")], molecularWeight=(79.1198,'amu'))]),\n",
       "  {'d12': 1.19956, 'd13': 2.73629, 'd23': 1.56756}),\n",
       " (Reaction(reactants=[Species(label=\"CHO\", molecule=[Molecule(SMILES=\"[CH]=O\")], molecularWeight=(29.018,'amu')), Species(label=\"C5H8\", molecule=[Molecule(SMILES=\"C=CC=CC\")], molecularWeight=(68.117,'amu'))], products=[Species(label=\"CH2O\", molecule=[Molecule(SMILES=\"C=O\")], molecularWeight=(30.026,'amu')), Species(label=\"C5H7\", molecule=[Molecule(SMILES=\"[CH2]C=CC=C\"), Molecule(SMILES=\"C=C[CH]C=C\"), Molecule(SMILES=\"[CH2]C=CC=C\")], molecularWeight=(67.1091,'amu'))]),\n",
       "  {'d12': 1.34171, 'd13': 2.71439, 'd23': 1.39501}),\n",
       " (Reaction(reactants=[Species(label=\"CHO\", molecule=[Molecule(SMILES=\"[CH]=O\")], molecularWeight=(29.018,'amu')), Species(label=\"C6H8-3\", molecule=[Molecule(SMILES=\"C1C=CCCC=1\")], molecularWeight=(80.1277,'amu'))], products=[Species(label=\"CH2O\", molecule=[Molecule(SMILES=\"C=O\")], molecularWeight=(30.026,'amu')), Species(label=\"C6H7-3\", molecule=[Molecule(SMILES=\"[CH]1C=CC=CC1\"), Molecule(SMILES=\"[CH]1C=CCC=C1\"), Molecule(SMILES=\"[CH]1C=CC=CC1\")], molecularWeight=(79.1198,'amu'))]),\n",
       "  {'d12': 1.33317, 'd13': 2.67611, 'd23': 1.40518}),\n",
       " (Reaction(reactants=[Species(label=\"CH3O\", molecule=[Molecule(SMILES=\"[CH2]O\")], molecularWeight=(31.0339,'amu')), Species(label=\"C6H8-3\", molecule=[Molecule(SMILES=\"C1C=CCCC=1\")], molecularWeight=(80.1277,'amu'))], products=[Species(label=\"CH4O\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu')), Species(label=\"C6H7-3\", molecule=[Molecule(SMILES=\"[CH]1C=CC=CC1\"), Molecule(SMILES=\"[CH]1C=CCC=C1\"), Molecule(SMILES=\"[CH]1C=CC=CC1\")], molecularWeight=(79.1198,'amu'))]),\n",
       "  {'d12': 1.27675, 'd13': 2.71438, 'd23': 1.46478}),\n",
       " (Reaction(reactants=[Species(label=\"C2H5O-1\", molecule=[Molecule(SMILES=\"[CH2]CO\")], molecularWeight=(45.0605,'amu')), Species(label=\"C5H8\", molecule=[Molecule(SMILES=\"C=CC=CC\")], molecularWeight=(68.117,'amu'))], products=[Species(label=\"C2H6O-1\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C5H7\", molecule=[Molecule(SMILES=\"[CH2]C=CC=C\"), Molecule(SMILES=\"C=C[CH]C=C\"), Molecule(SMILES=\"[CH2]C=CC=C\")], molecularWeight=(67.1091,'amu'))]),\n",
       "  {'d12': 1.26293, 'd13': 2.72099, 'd23': 1.46049}),\n",
       " (Reaction(reactants=[Species(label=\"C2H5O-2\", molecule=[Molecule(SMILES=\"CC[O]\")], molecularWeight=(45.0605,'amu')), Species(label=\"C5H8\", molecule=[Molecule(SMILES=\"C=CC=CC\")], molecularWeight=(68.117,'amu'))], products=[Species(label=\"C2H6O-2\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C5H7\", molecule=[Molecule(SMILES=\"[CH2]C=CC=C\"), Molecule(SMILES=\"C=C[CH]C=C\"), Molecule(SMILES=\"[CH2]C=CC=C\")], molecularWeight=(67.1091,'amu'))]),\n",
       "  {'d12': 1.19996, 'd13': 2.55492, 'd23': 1.36954}),\n",
       " (Reaction(reactants=[Species(label=\"C2H5O\", molecule=[Molecule(SMILES=\"C[CH]O\")], molecularWeight=(45.0605,'amu')), Species(label=\"C6H8-3\", molecule=[Molecule(SMILES=\"C1C=CCCC=1\")], molecularWeight=(80.1277,'amu'))], products=[Species(label=\"C2H6O\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C6H7-3\", molecule=[Molecule(SMILES=\"[CH]1C=CC=CC1\"), Molecule(SMILES=\"[CH]1C=CCC=C1\"), Molecule(SMILES=\"[CH]1C=CC=CC1\")], molecularWeight=(79.1198,'amu'))]),\n",
       "  {'d12': 1.2915, 'd13': 2.72027, 'd23': 1.44841}),\n",
       " (Reaction(reactants=[Species(label=\"C2H5O-1\", molecule=[Molecule(SMILES=\"[CH2]CO\")], molecularWeight=(45.0605,'amu')), Species(label=\"C4H6-1\", molecule=[Molecule(SMILES=\"C=CC=C\")], molecularWeight=(54.0904,'amu'))], products=[Species(label=\"C2H6O-1\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C4H5-1\", molecule=[Molecule(SMILES=\"C=[C]C=C\"), Molecule(SMILES=\"[CH2]C=C=C\")], molecularWeight=(53.0825,'amu'))]),\n",
       "  {'d12': 1.3715, 'd13': 2.67317, 'd23': 1.30771}),\n",
       " (Reaction(reactants=[Species(label=\"C2H5O-2\", molecule=[Molecule(SMILES=\"CC[O]\")], molecularWeight=(45.0605,'amu')), Species(label=\"C4H6-1\", molecule=[Molecule(SMILES=\"C=CC=C\")], molecularWeight=(54.0904,'amu'))], products=[Species(label=\"C2H6O-2\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C4H5-1\", molecule=[Molecule(SMILES=\"C=[C]C=C\"), Molecule(SMILES=\"[CH2]C=C=C\")], molecularWeight=(53.0825,'amu'))]),\n",
       "  {'d12': 1.26262, 'd13': 2.47315, 'd23': 1.22374}),\n",
       " (Reaction(reactants=[Species(label=\"C4H5\", molecule=[Molecule(SMILES=\"[CH]=CC=C\")], molecularWeight=(53.0825,'amu')), Species(label=\"C2H6O-2\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu'))], products=[Species(label=\"C4H6\", molecule=[Molecule(SMILES=\"C=CC=C\")], molecularWeight=(54.0904,'amu')), Species(label=\"C2H5O-2\", molecule=[Molecule(SMILES=\"CC[O]\")], molecularWeight=(45.0605,'amu'))]),\n",
       "  {'d12': 1.19167, 'd13': 2.46742, 'd23': 1.29281}),\n",
       " (Reaction(reactants=[Species(label=\"C2H3O\", molecule=[Molecule(SMILES=\"[CH2]C=O\"), Molecule(SMILES=\"C=C[O]\")], molecularWeight=(43.0446,'amu')), Species(label=\"C5H8\", molecule=[Molecule(SMILES=\"C=CC=CC\")], molecularWeight=(68.117,'amu'))], products=[Species(label=\"C2H4O\", molecule=[Molecule(SMILES=\"CC=O\")], molecularWeight=(44.0526,'amu')), Species(label=\"C5H7\", molecule=[Molecule(SMILES=\"[CH2]C=CC=C\"), Molecule(SMILES=\"C=C[CH]C=C\"), Molecule(SMILES=\"[CH2]C=CC=C\")], molecularWeight=(67.1091,'amu'))]),\n",
       "  {'d12': 1.3031, 'd13': 2.69908, 'd23': 1.4035}),\n",
       " (Reaction(reactants=[Species(label=\"C2H4O\", molecule=[Molecule(SMILES=\"CC=O\")], molecularWeight=(44.0526,'amu')), Species(label=\"C4H5-1\", molecule=[Molecule(SMILES=\"C=[C]C=C\"), Molecule(SMILES=\"[CH2]C=C=C\")], molecularWeight=(53.0825,'amu'))], products=[Species(label=\"C4H6-1\", molecule=[Molecule(SMILES=\"C=CC=C\")], molecularWeight=(54.0904,'amu')), Species(label=\"C2H3O\", molecule=[Molecule(SMILES=\"[CH2]C=O\"), Molecule(SMILES=\"C=C[O]\")], molecularWeight=(43.0446,'amu'))]),\n",
       "  {'d12': 1.30426, 'd13': 2.67549, 'd23': 1.38149}),\n",
       " (Reaction(reactants=[Species(label=\"C4H5\", molecule=[Molecule(SMILES=\"[CH]=CC=C\")], molecularWeight=(53.0825,'amu')), Species(label=\"C2H4O\", molecule=[Molecule(SMILES=\"CC=O\")], molecularWeight=(44.0526,'amu'))], products=[Species(label=\"C4H6\", molecule=[Molecule(SMILES=\"C=CC=C\")], molecularWeight=(54.0904,'amu')), Species(label=\"C2H3O\", molecule=[Molecule(SMILES=\"[CH2]C=O\"), Molecule(SMILES=\"C=C[O]\")], molecularWeight=(43.0446,'amu'))]),\n",
       "  {'d12': 1.24191, 'd13': 2.69416, 'd23': 1.4648}),\n",
       " (Reaction(reactants=[Species(label=\"C6H8-3\", molecule=[Molecule(SMILES=\"C1C=CCCC=1\")], molecularWeight=(80.1277,'amu')), Species(label=\"C2H5\", molecule=[Molecule(SMILES=\"C[CH2]\")], molecularWeight=(29.0611,'amu'))], products=[Species(label=\"C2H6\", molecule=[Molecule(SMILES=\"CC\")], molecularWeight=(30.069,'amu')), Species(label=\"C6H7-3\", molecule=[Molecule(SMILES=\"[CH]1C=CC=CC1\"), Molecule(SMILES=\"[CH]1C=CCC=C1\"), Molecule(SMILES=\"[CH]1C=CC=CC1\")], molecularWeight=(79.1198,'amu'))]),\n",
       "  {'d12': 1.2516, 'd13': 2.73592, 'd23': 1.48985}),\n",
       " (Reaction(reactants=[Species(label=\"C4H5\", molecule=[Molecule(SMILES=\"[CH]=CC=C\")], molecularWeight=(53.0825,'amu')), Species(label=\"CH4O\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu'))], products=[Species(label=\"C4H6\", molecule=[Molecule(SMILES=\"C=CC=C\")], molecularWeight=(54.0904,'amu')), Species(label=\"CH3O\", molecule=[Molecule(SMILES=\"[CH2]O\")], molecularWeight=(31.0339,'amu'))]),\n",
       "  {'d12': 1.25253, 'd13': 2.67681, 'd23': 1.45256}),\n",
       " (Reaction(reactants=[Species(label=\"C4H5\", molecule=[Molecule(SMILES=\"[CH]=CC=C\")], molecularWeight=(53.0825,'amu')), Species(label=\"CH2O\", molecule=[Molecule(SMILES=\"C=O\")], molecularWeight=(30.026,'amu'))], products=[Species(label=\"C4H6\", molecule=[Molecule(SMILES=\"C=CC=C\")], molecularWeight=(54.0904,'amu')), Species(label=\"CHO\", molecule=[Molecule(SMILES=\"[CH]=O\")], molecularWeight=(29.018,'amu'))]),\n",
       "  {'d12': 1.23344, 'd13': 2.73543, 'd23': 1.51785}),\n",
       " (Reaction(reactants=[Species(label=\"C4H5-1\", molecule=[Molecule(SMILES=\"C=[C]C=C\"), Molecule(SMILES=\"[CH2]C=C=C\")], molecularWeight=(53.0825,'amu')), Species(label=\"C3H4O-1\", molecule=[Molecule(SMILES=\"C=CC=O\")], molecularWeight=(56.0633,'amu'))], products=[Species(label=\"C4H6-1\", molecule=[Molecule(SMILES=\"C=CC=C\")], molecularWeight=(54.0904,'amu')), Species(label=\"C3H3O-1\", molecule=[Molecule(SMILES=\"C=C[C]=O\"), Molecule(SMILES=\"[CH2]C=C=O\")], molecularWeight=(55.0553,'amu'))]),\n",
       "  {'d12': 1.30563, 'd13': 2.7049, 'd23': 1.42103}),\n",
       " (Reaction(reactants=[Species(label=\"C5H8\", molecule=[Molecule(SMILES=\"C=CC=CC\")], molecularWeight=(68.117,'amu')), Species(label=\"C3H3O-1\", molecule=[Molecule(SMILES=\"C=C[C]=O\"), Molecule(SMILES=\"[CH2]C=C=O\")], molecularWeight=(55.0553,'amu'))], products=[Species(label=\"C3H4O-1\", molecule=[Molecule(SMILES=\"C=CC=O\")], molecularWeight=(56.0633,'amu')), Species(label=\"C5H7\", molecule=[Molecule(SMILES=\"[CH2]C=CC=C\"), Molecule(SMILES=\"C=C[CH]C=C\"), Molecule(SMILES=\"[CH2]C=CC=C\")], molecularWeight=(67.1091,'amu'))]),\n",
       "  {'d12': 1.35345, 'd13': 2.73862, 'd23': 1.39477}),\n",
       " (Reaction(reactants=[Species(label=\"C6H8-3\", molecule=[Molecule(SMILES=\"C1C=CCCC=1\")], molecularWeight=(80.1277,'amu')), Species(label=\"C3H3O-1\", molecule=[Molecule(SMILES=\"C=C[C]=O\"), Molecule(SMILES=\"[CH2]C=C=O\")], molecularWeight=(55.0553,'amu'))], products=[Species(label=\"C3H4O-1\", molecule=[Molecule(SMILES=\"C=CC=O\")], molecularWeight=(56.0633,'amu')), Species(label=\"C6H7-3\", molecule=[Molecule(SMILES=\"[CH]1C=CC=CC1\"), Molecule(SMILES=\"[CH]1C=CCC=C1\"), Molecule(SMILES=\"[CH]1C=CC=CC1\")], molecularWeight=(79.1198,'amu'))]),\n",
       "  {'d12': 1.31698, 'd13': 2.73633, 'd23': 1.44654}),\n",
       " (Reaction(reactants=[Species(label=\"C6H12O\", molecule=[Molecule(SMILES=\"CCC(=O)C(C)C\")], molecularWeight=(100.159,'amu')), Species(label=\"CH2\", molecule=[Molecule(SMILES=\"[CH2]\")], molecularWeight=(14.0266,'amu'))], products=[Species(label=\"CH3-1\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu')), Species(label=\"C6H11O\", molecule=[Molecule(SMILES=\"C[CH]C(=O)C(C)C\"), Molecule(SMILES=\"CC=C([O])C(C)C\")], molecularWeight=(99.1509,'amu'))]),\n",
       "  {'d12': 1.24477, 'd13': 2.68253, 'd23': 1.44365}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8\", molecule=[Molecule(SMILES=\"C=CCC\")], molecularWeight=(56.1063,'amu')), Species(label=\"CH3\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu'))], products=[Species(label=\"CH4\", molecule=[Molecule(SMILES=\"C\")], molecularWeight=(16.0425,'amu')), Species(label=\"C4H7\", molecule=[Molecule(SMILES=\"C=C[CH]C\"), Molecule(SMILES=\"[CH2]C=CC\")], molecularWeight=(55.0984,'amu'))]),\n",
       "  {'d12': 1.25004, 'd13': 2.7138, 'd23': 1.47071}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8\", molecule=[Molecule(SMILES=\"C=CCC\")], molecularWeight=(56.1063,'amu')), Species(label=\"C3H5\", molecule=[Molecule(SMILES=\"[CH2]C=C\"), Molecule(SMILES=\"[CH2]C=C\")], molecularWeight=(41.0718,'amu'))], products=[Species(label=\"C3H6\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"C4H7\", molecule=[Molecule(SMILES=\"C=C[CH]C\"), Molecule(SMILES=\"[CH2]C=CC\")], molecularWeight=(55.0984,'amu'))]),\n",
       "  {'d12': 1.33069, 'd13': 2.69409, 'd23': 1.36693}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8\", molecule=[Molecule(SMILES=\"C=CCC\")], molecularWeight=(56.1063,'amu')), Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'))], products=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"C4H7\", molecule=[Molecule(SMILES=\"C=C[CH]C\"), Molecule(SMILES=\"[CH2]C=CC\")], molecularWeight=(55.0984,'amu'))]),\n",
       "  {'d12': 1.24931, 'd13': 2.28907, 'd23': 1.04556}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8\", molecule=[Molecule(SMILES=\"C=CCC\")], molecularWeight=(56.1063,'amu')), Species(label=\"HO\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu'))], products=[Species(label=\"H2O\", molecule=[Molecule(SMILES=\"O\")], molecularWeight=(18.0153,'amu')), Species(label=\"C4H7\", molecule=[Molecule(SMILES=\"C=C[CH]C\"), Molecule(SMILES=\"[CH2]C=CC\")], molecularWeight=(55.0984,'amu'))]),\n",
       "  {'d12': 1.1469, 'd13': 2.63461, 'd23': 1.50989}),\n",
       " (Reaction(reactants=[Species(label=\"C4H7\", molecule=[Molecule(SMILES=\"C=C[CH]C\"), Molecule(SMILES=\"[CH2]C=CC\")], molecularWeight=(55.0984,'amu')), Species(label=\"HO2\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"C4H8\", molecule=[Molecule(SMILES=\"C=CCC\")], molecularWeight=(56.1063,'amu')), Species(label=\"O2\", molecule=[Molecule(SMILES=\"[O][O]\")], molecularWeight=(31.9988,'amu'))]),\n",
       "  {'d12': 1.14943, 'd13': 2.58595, 'd23': 1.44047}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8\", molecule=[Molecule(SMILES=\"C=CCC\")], molecularWeight=(56.1063,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"H2O2\", molecule=[Molecule(SMILES=\"OO\")], molecularWeight=(34.0147,'amu')), Species(label=\"C4H7\", molecule=[Molecule(SMILES=\"C=C[CH]C\"), Molecule(SMILES=\"[CH2]C=CC\")], molecularWeight=(55.0984,'amu'))]),\n",
       "  {'d12': 1.27808, 'd13': 2.5216, 'd23': 1.25759}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8\", molecule=[Molecule(SMILES=\"C=CCC\")], molecularWeight=(56.1063,'amu')), Species(label=\"C3H3-2\", molecule=[Molecule(SMILES=\"C#C[CH2]\"), Molecule(SMILES=\"[CH]=C=C\")], molecularWeight=(39.0559,'amu'))], products=[Species(label=\"C3H4-1\", molecule=[Molecule(SMILES=\"C#CC\")], molecularWeight=(40.0639,'amu')), Species(label=\"C4H7\", molecule=[Molecule(SMILES=\"C=C[CH]C\"), Molecule(SMILES=\"[CH2]C=CC\")], molecularWeight=(55.0984,'amu'))]),\n",
       "  {'d12': 1.30388, 'd13': 2.69887, 'd23': 1.39822}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8\", molecule=[Molecule(SMILES=\"C=CCC\")], molecularWeight=(56.1063,'amu')), Species(label=\"C4H5-1\", molecule=[Molecule(SMILES=\"C=[C]C=C\"), Molecule(SMILES=\"[CH2]C=C=C\")], molecularWeight=(53.0825,'amu'))], products=[Species(label=\"C4H6-1\", molecule=[Molecule(SMILES=\"C=CC=C\")], molecularWeight=(54.0904,'amu')), Species(label=\"C4H7\", molecule=[Molecule(SMILES=\"C=C[CH]C\"), Molecule(SMILES=\"[CH2]C=CC\")], molecularWeight=(55.0984,'amu'))]),\n",
       "  {'d12': 1.23827, 'd13': 2.7203, 'd23': 1.48659}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8\", molecule=[Molecule(SMILES=\"C=CCC\")], molecularWeight=(56.1063,'amu')), Species(label=\"C2H3\", molecule=[Molecule(SMILES=\"[CH]=C\")], molecularWeight=(27.0452,'amu'))], products=[Species(label=\"C2H4\", molecule=[Molecule(SMILES=\"C=C\")], molecularWeight=(28.0532,'amu')), Species(label=\"C4H7\", molecule=[Molecule(SMILES=\"C=C[CH]C\"), Molecule(SMILES=\"[CH2]C=CC\")], molecularWeight=(55.0984,'amu'))]),\n",
       "  {'d12': 1.22245, 'd13': 2.71956, 'd23': 1.50256}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8\", molecule=[Molecule(SMILES=\"C=CCC\")], molecularWeight=(56.1063,'amu')), Species(label=\"C3H5-1\", molecule=[Molecule(SMILES=\"[CH]=CC\")], molecularWeight=(41.0718,'amu'))], products=[Species(label=\"C3H6-1\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"C4H7\", molecule=[Molecule(SMILES=\"C=C[CH]C\"), Molecule(SMILES=\"[CH2]C=CC\")], molecularWeight=(55.0984,'amu'))]),\n",
       "  {'d12': 1.22274, 'd13': 2.71493, 'd23': 1.50503}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8\", molecule=[Molecule(SMILES=\"C=CCC\")], molecularWeight=(56.1063,'amu')), Species(label=\"C3H5-2\", molecule=[Molecule(SMILES=\"C=[C]C\")], molecularWeight=(41.0718,'amu'))], products=[Species(label=\"C3H6-2\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"C4H7\", molecule=[Molecule(SMILES=\"C=C[CH]C\"), Molecule(SMILES=\"[CH2]C=CC\")], molecularWeight=(55.0984,'amu'))]),\n",
       "  {'d12': 1.24181, 'd13': 2.71435, 'd23': 1.47479}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8\", molecule=[Molecule(SMILES=\"C=CCC\")], molecularWeight=(56.1063,'amu')), Species(label=\"C3H7-1\", molecule=[Molecule(SMILES=\"C[CH]C\")], molecularWeight=(43.0877,'amu'))], products=[Species(label=\"C3H8-1\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu')), Species(label=\"C4H7\", molecule=[Molecule(SMILES=\"C=C[CH]C\"), Molecule(SMILES=\"[CH2]C=CC\")], molecularWeight=(55.0984,'amu'))]),\n",
       "  {'d12': 1.28031, 'd13': 2.70008, 'd23': 1.4227}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8\", molecule=[Molecule(SMILES=\"C=CCC\")], molecularWeight=(56.1063,'amu')), Species(label=\"C2H5O\", molecule=[Molecule(SMILES=\"C[CH]O\")], molecularWeight=(45.0605,'amu'))], products=[Species(label=\"C2H6O\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C4H7\", molecule=[Molecule(SMILES=\"C=C[CH]C\"), Molecule(SMILES=\"[CH2]C=CC\")], molecularWeight=(55.0984,'amu'))]),\n",
       "  {'d12': 1.31124, 'd13': 2.68493, 'd23': 1.40173}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8\", molecule=[Molecule(SMILES=\"C=CCC\")], molecularWeight=(56.1063,'amu')), Species(label=\"C2H3O-1\", molecule=[Molecule(SMILES=\"C[C]=O\")], molecularWeight=(43.0446,'amu'))], products=[Species(label=\"C2H4O-1\", molecule=[Molecule(SMILES=\"CC=O\")], molecularWeight=(44.0526,'amu')), Species(label=\"C4H7\", molecule=[Molecule(SMILES=\"C=C[CH]C\"), Molecule(SMILES=\"[CH2]C=CC\")], molecularWeight=(55.0984,'amu'))]),\n",
       "  {'d12': 1.36021, 'd13': 2.71526, 'd23': 1.37804}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8\", molecule=[Molecule(SMILES=\"C=CCC\")], molecularWeight=(56.1063,'amu')), Species(label=\"C2H3O\", molecule=[Molecule(SMILES=\"[CH2]C=O\"), Molecule(SMILES=\"C=C[O]\")], molecularWeight=(43.0446,'amu'))], products=[Species(label=\"C2H4O\", molecule=[Molecule(SMILES=\"CC=O\")], molecularWeight=(44.0526,'amu')), Species(label=\"C4H7\", molecule=[Molecule(SMILES=\"C=C[CH]C\"), Molecule(SMILES=\"[CH2]C=CC\")], molecularWeight=(55.0984,'amu'))]),\n",
       "  {'d12': 1.30218, 'd13': 2.68806, 'd23': 1.39284}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8\", molecule=[Molecule(SMILES=\"C=CCC\")], molecularWeight=(56.1063,'amu')), Species(label=\"C2H5\", molecule=[Molecule(SMILES=\"C[CH2]\")], molecularWeight=(29.0611,'amu'))], products=[Species(label=\"C2H6\", molecule=[Molecule(SMILES=\"CC\")], molecularWeight=(30.069,'amu')), Species(label=\"C4H7\", molecule=[Molecule(SMILES=\"C=C[CH]C\"), Molecule(SMILES=\"[CH2]C=CC\")], molecularWeight=(55.0984,'amu'))]),\n",
       "  {'d12': 1.26907, 'd13': 2.70983, 'd23': 1.44471}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8\", molecule=[Molecule(SMILES=\"C=CCC\")], molecularWeight=(56.1063,'amu')), Species(label=\"C2HO\", molecule=[Molecule(SMILES=\"[CH]=C=O\"), Molecule(SMILES=\"C#C[O]\")], molecularWeight=(41.0287,'amu'))], products=[Species(label=\"C2H2O\", molecule=[Molecule(SMILES=\"C=C=O\")], molecularWeight=(42.0367,'amu')), Species(label=\"C4H7\", molecule=[Molecule(SMILES=\"C=C[CH]C\"), Molecule(SMILES=\"[CH2]C=CC\")], molecularWeight=(55.0984,'amu'))]),\n",
       "  {'d12': 1.1971, 'd13': 2.69609, 'd23': 1.51223}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8\", molecule=[Molecule(SMILES=\"C=CCC\")], molecularWeight=(56.1063,'amu')), Species(label=\"C2H\", molecule=[Molecule(SMILES=\"[C]#C\")], molecularWeight=(25.0293,'amu'))], products=[Species(label=\"C2H2\", molecule=[Molecule(SMILES=\"C#C\")], molecularWeight=(26.0373,'amu')), Species(label=\"C4H7\", molecule=[Molecule(SMILES=\"C=C[CH]C\"), Molecule(SMILES=\"[CH2]C=CC\")], molecularWeight=(55.0984,'amu'))]),\n",
       "  {'d12': 1.12015, 'd13': 2.90963, 'd23': 1.87803}),\n",
       " (Reaction(reactants=[Species(label=\"C5H6\", molecule=[Molecule(SMILES=\"C1C=CCC=1\")], molecularWeight=(66.1011,'amu')), Species(label=\"CH3\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu'))], products=[Species(label=\"CH4\", molecule=[Molecule(SMILES=\"C\")], molecularWeight=(16.0425,'amu')), Species(label=\"C5H5\", molecule=[Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\")], molecularWeight=(65.0932,'amu'))]),\n",
       "  {'d12': 1.23495, 'd13': 2.73802, 'd23': 1.50981}),\n",
       " (Reaction(reactants=[Species(label=\"C5H6\", molecule=[Molecule(SMILES=\"C1C=CCC=1\")], molecularWeight=(66.1011,'amu')), Species(label=\"C3H5\", molecule=[Molecule(SMILES=\"[CH2]C=C\"), Molecule(SMILES=\"[CH2]C=C\")], molecularWeight=(41.0718,'amu'))], products=[Species(label=\"C3H6\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"C5H5\", molecule=[Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\")], molecularWeight=(65.0932,'amu'))]),\n",
       "  {'d12': 1.31543, 'd13': 2.72946, 'd23': 1.41701}),\n",
       " (Reaction(reactants=[Species(label=\"C5H6\", molecule=[Molecule(SMILES=\"C1C=CCC=1\")], molecularWeight=(66.1011,'amu')), Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'))], products=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"C5H5\", molecule=[Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\")], molecularWeight=(65.0932,'amu'))]),\n",
       "  {'d12': 1.22696, 'd13': 2.31365, 'd23': 1.08669}),\n",
       " (Reaction(reactants=[Species(label=\"C5H6\", molecule=[Molecule(SMILES=\"C1C=CCC=1\")], molecularWeight=(66.1011,'amu')), Species(label=\"O\", molecule=[Molecule(SMILES=\"[O]\")], molecularWeight=(15.9994,'amu'))], products=[Species(label=\"HO-1\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu')), Species(label=\"C5H5\", molecule=[Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\")], molecularWeight=(65.0932,'amu'))]),\n",
       "  {'d12': 1.20524, 'd13': 2.56073, 'd23': 1.35558}),\n",
       " (Reaction(reactants=[Species(label=\"C5H6\", molecule=[Molecule(SMILES=\"C1C=CCC=1\")], molecularWeight=(66.1011,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"H2O2\", molecule=[Molecule(SMILES=\"OO\")], molecularWeight=(34.0147,'amu')), Species(label=\"C5H5\", molecule=[Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\")], molecularWeight=(65.0932,'amu'))]),\n",
       "  {'d12': 1.29463, 'd13': 2.53967, 'd23': 1.26548}),\n",
       " (Reaction(reactants=[Species(label=\"C5H6\", molecule=[Molecule(SMILES=\"C1C=CCC=1\")], molecularWeight=(66.1011,'amu')), Species(label=\"C3H3-2\", molecule=[Molecule(SMILES=\"C#C[CH2]\"), Molecule(SMILES=\"[CH]=C=C\")], molecularWeight=(39.0559,'amu'))], products=[Species(label=\"C3H4-1\", molecule=[Molecule(SMILES=\"C#CC\")], molecularWeight=(40.0639,'amu')), Species(label=\"C5H5\", molecule=[Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\")], molecularWeight=(65.0932,'amu'))]),\n",
       "  {'d12': 1.28483, 'd13': 2.70766, 'd23': 1.42982}),\n",
       " (Reaction(reactants=[Species(label=\"C5H6\", molecule=[Molecule(SMILES=\"C1C=CCC=1\")], molecularWeight=(66.1011,'amu')), Species(label=\"C3H7\", molecule=[Molecule(SMILES=\"[CH2]CC\")], molecularWeight=(43.0877,'amu'))], products=[Species(label=\"C3H8\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu')), Species(label=\"C5H5\", molecule=[Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\")], molecularWeight=(65.0932,'amu'))]),\n",
       "  {'d12': 1.24783, 'd13': 2.73394, 'd23': 1.49281}),\n",
       " (Reaction(reactants=[Species(label=\"C5H6\", molecule=[Molecule(SMILES=\"C1C=CCC=1\")], molecularWeight=(66.1011,'amu')), Species(label=\"C3H7-1\", molecule=[Molecule(SMILES=\"C[CH]C\")], molecularWeight=(43.0877,'amu'))], products=[Species(label=\"C3H8-1\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu')), Species(label=\"C5H5\", molecule=[Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\")], molecularWeight=(65.0932,'amu'))]),\n",
       "  {'d12': 1.25929, 'd13': 2.72785, 'd23': 1.47588}),\n",
       " (Reaction(reactants=[Species(label=\"C5H6\", molecule=[Molecule(SMILES=\"C1C=CCC=1\")], molecularWeight=(66.1011,'amu')), Species(label=\"C2H5O\", molecule=[Molecule(SMILES=\"C[CH]O\")], molecularWeight=(45.0605,'amu'))], products=[Species(label=\"C2H6O\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C5H5\", molecule=[Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\")], molecularWeight=(65.0932,'amu'))]),\n",
       "  {'d12': 1.28719, 'd13': 2.71445, 'd23': 1.45355}),\n",
       " (Reaction(reactants=[Species(label=\"C5H6\", molecule=[Molecule(SMILES=\"C1C=CCC=1\")], molecularWeight=(66.1011,'amu')), Species(label=\"C2H5O-1\", molecule=[Molecule(SMILES=\"[CH2]CO\")], molecularWeight=(45.0605,'amu'))], products=[Species(label=\"C2H6O-1\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C5H5\", molecule=[Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\")], molecularWeight=(65.0932,'amu'))]),\n",
       "  {'d12': 1.24675, 'd13': 2.73547, 'd23': 1.49597}),\n",
       " (Reaction(reactants=[Species(label=\"C5H6\", molecule=[Molecule(SMILES=\"C1C=CCC=1\")], molecularWeight=(66.1011,'amu')), Species(label=\"C2H5O-2\", molecule=[Molecule(SMILES=\"CC[O]\")], molecularWeight=(45.0605,'amu'))], products=[Species(label=\"C2H6O-2\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C5H5\", molecule=[Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\")], molecularWeight=(65.0932,'amu'))]),\n",
       "  {'d12': 1.21167, 'd13': 2.55664, 'd23': 1.35029}),\n",
       " (Reaction(reactants=[Species(label=\"C5H6\", molecule=[Molecule(SMILES=\"C1C=CCC=1\")], molecularWeight=(66.1011,'amu')), Species(label=\"C2H3O-1\", molecule=[Molecule(SMILES=\"C[C]=O\")], molecularWeight=(43.0446,'amu'))], products=[Species(label=\"C2H4O-1\", molecule=[Molecule(SMILES=\"CC=O\")], molecularWeight=(44.0526,'amu')), Species(label=\"C5H5\", molecule=[Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\")], molecularWeight=(65.0932,'amu'))]),\n",
       "  {'d12': 1.33141, 'd13': 2.73482, 'd23': 1.41773}),\n",
       " (Reaction(reactants=[Species(label=\"C5H6\", molecule=[Molecule(SMILES=\"C1C=CCC=1\")], molecularWeight=(66.1011,'amu')), Species(label=\"C2H3O\", molecule=[Molecule(SMILES=\"[CH2]C=O\"), Molecule(SMILES=\"C=C[O]\")], molecularWeight=(43.0446,'amu'))], products=[Species(label=\"C2H4O\", molecule=[Molecule(SMILES=\"CC=O\")], molecularWeight=(44.0526,'amu')), Species(label=\"C5H5\", molecule=[Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\")], molecularWeight=(65.0932,'amu'))]),\n",
       "  {'d12': 1.27473, 'd13': 2.71553, 'd23': 1.44527}),\n",
       " (Reaction(reactants=[Species(label=\"C5H6\", molecule=[Molecule(SMILES=\"C1C=CCC=1\")], molecularWeight=(66.1011,'amu')), Species(label=\"C2H5\", molecule=[Molecule(SMILES=\"C[CH2]\")], molecularWeight=(29.0611,'amu'))], products=[Species(label=\"C2H6\", molecule=[Molecule(SMILES=\"CC\")], molecularWeight=(30.069,'amu')), Species(label=\"C5H5\", molecule=[Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\")], molecularWeight=(65.0932,'amu'))]),\n",
       "  {'d12': 1.2491, 'd13': 2.73256, 'd23': 1.49166}),\n",
       " (Reaction(reactants=[Species(label=\"C5H6\", molecule=[Molecule(SMILES=\"C1C=CCC=1\")], molecularWeight=(66.1011,'amu')), Species(label=\"C2HO\", molecule=[Molecule(SMILES=\"[CH]=C=O\"), Molecule(SMILES=\"C#C[O]\")], molecularWeight=(41.0287,'amu'))], products=[Species(label=\"C2H2O\", molecule=[Molecule(SMILES=\"C=C=O\")], molecularWeight=(42.0367,'amu')), Species(label=\"C5H5\", molecule=[Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\")], molecularWeight=(65.0932,'amu'))]),\n",
       "  {'d12': 1.22726, 'd13': 2.69238, 'd23': 1.48687}),\n",
       " (Reaction(reactants=[Species(label=\"C5H6\", molecule=[Molecule(SMILES=\"C1C=CCC=1\")], molecularWeight=(66.1011,'amu')), Species(label=\"CHO\", molecule=[Molecule(SMILES=\"[CH]=O\")], molecularWeight=(29.018,'amu'))], products=[Species(label=\"CH2O\", molecule=[Molecule(SMILES=\"C=O\")], molecularWeight=(30.026,'amu')), Species(label=\"C5H5\", molecule=[Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\")], molecularWeight=(65.0932,'amu'))]),\n",
       "  {'d12': 1.31716, 'd13': 2.70575, 'd23': 1.44528}),\n",
       " (Reaction(reactants=[Species(label=\"C5H6\", molecule=[Molecule(SMILES=\"C1C=CCC=1\")], molecularWeight=(66.1011,'amu')), Species(label=\"C4H7\", molecule=[Molecule(SMILES=\"C=C[CH]C\"), Molecule(SMILES=\"[CH2]C=CC\")], molecularWeight=(55.0984,'amu'))], products=[Species(label=\"C4H8\", molecule=[Molecule(SMILES=\"C=CCC\")], molecularWeight=(56.1063,'amu')), Species(label=\"C5H5\", molecule=[Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\")], molecularWeight=(65.0932,'amu'))]),\n",
       "  {'d12': 1.32679, 'd13': 2.71818, 'd23': 1.39346}),\n",
       " (Reaction(reactants=[Species(label=\"C5H6-1\", molecule=[Molecule(SMILES=\"C1C=CCC=1\")], molecularWeight=(66.1011,'amu')), Species(label=\"CH3\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu'))], products=[Species(label=\"CH4\", molecule=[Molecule(SMILES=\"C\")], molecularWeight=(16.0425,'amu')), Species(label=\"C5H5-1\", molecule=[Molecule(SMILES=\"[C]1=CCC=C1\"), Molecule(SMILES=\"C1=C[CH]CC=1\")], molecularWeight=(65.0932,'amu'))]),\n",
       "  {'d12': 1.39771, 'd13': 2.67085, 'd23': 1.27339}),\n",
       " (Reaction(reactants=[Species(label=\"C5H5-1\", molecule=[Molecule(SMILES=\"[C]1=CCC=C1\"), Molecule(SMILES=\"C1=C[CH]CC=1\")], molecularWeight=(65.0932,'amu')), Species(label=\"C3H6\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu'))], products=[Species(label=\"C5H6-1\", molecule=[Molecule(SMILES=\"C1C=CCC=1\")], molecularWeight=(66.1011,'amu')), Species(label=\"C3H5\", molecule=[Molecule(SMILES=\"[CH2]C=C\"), Molecule(SMILES=\"[CH2]C=C\")], molecularWeight=(41.0718,'amu'))]),\n",
       "  {'d12': 1.2163, 'd13': 2.71499, 'd23': 1.50984}),\n",
       " (Reaction(reactants=[Species(label=\"C5H6-1\", molecule=[Molecule(SMILES=\"C1C=CCC=1\")], molecularWeight=(66.1011,'amu')), Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'))], products=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"C5H5-1\", molecule=[Molecule(SMILES=\"[C]1=CCC=C1\"), Molecule(SMILES=\"C1=C[CH]CC=1\")], molecularWeight=(65.0932,'amu'))]),\n",
       "  {'d12': 1.46973, 'd13': 2.31972, 'd23': 0.850002}),\n",
       " (Reaction(reactants=[Species(label=\"C5H6-1\", molecule=[Molecule(SMILES=\"C1C=CCC=1\")], molecularWeight=(66.1011,'amu')), Species(label=\"HO\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu'))], products=[Species(label=\"H2O\", molecule=[Molecule(SMILES=\"O\")], molecularWeight=(18.0153,'amu')), Species(label=\"C5H5-1\", molecule=[Molecule(SMILES=\"[C]1=CCC=C1\"), Molecule(SMILES=\"C1=C[CH]CC=1\")], molecularWeight=(65.0932,'amu'))]),\n",
       "  {'d12': 1.22001, 'd13': 2.46578, 'd23': 1.26358}),\n",
       " (Reaction(reactants=[Species(label=\"C5H5-1\", molecule=[Molecule(SMILES=\"[C]1=CCC=C1\"), Molecule(SMILES=\"C1=C[CH]CC=1\")], molecularWeight=(65.0932,'amu')), Species(label=\"HO2\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"C5H6-1\", molecule=[Molecule(SMILES=\"C1C=CCC=1\")], molecularWeight=(66.1011,'amu')), Species(label=\"O2\", molecule=[Molecule(SMILES=\"[O][O]\")], molecularWeight=(31.9988,'amu'))]),\n",
       "  {'d12': 1.02215, 'd13': 2.71885, 'd23': 1.71724}),\n",
       " (Reaction(reactants=[Species(label=\"C5H5-1\", molecule=[Molecule(SMILES=\"[C]1=CCC=C1\"), Molecule(SMILES=\"C1=C[CH]CC=1\")], molecularWeight=(65.0932,'amu')), Species(label=\"H2O2\", molecule=[Molecule(SMILES=\"OO\")], molecularWeight=(34.0147,'amu'))], products=[Species(label=\"C5H6-1\", molecule=[Molecule(SMILES=\"C1C=CCC=1\")], molecularWeight=(66.1011,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))]),\n",
       "  {'d12': 1.08854, 'd13': 2.51563, 'd23': 1.43772}),\n",
       " (Reaction(reactants=[Species(label=\"C5H5-1\", molecule=[Molecule(SMILES=\"[C]1=CCC=C1\"), Molecule(SMILES=\"C1=C[CH]CC=1\")], molecularWeight=(65.0932,'amu')), Species(label=\"C3H4\", molecule=[Molecule(SMILES=\"C=C=C\")], molecularWeight=(40.0639,'amu'))], products=[Species(label=\"C5H6-1\", molecule=[Molecule(SMILES=\"C1C=CCC=1\")], molecularWeight=(66.1011,'amu')), Species(label=\"C3H3\", molecule=[Molecule(SMILES=\"[CH]=C=C\"), Molecule(SMILES=\"C#C[CH2]\")], molecularWeight=(39.0559,'amu'))]),\n",
       "  {'d12': 1.22673, 'd13': 2.6851, 'd23': 1.45942}),\n",
       " (Reaction(reactants=[Species(label=\"C5H6-1\", molecule=[Molecule(SMILES=\"C1C=CCC=1\")], molecularWeight=(66.1011,'amu')), Species(label=\"C2H3\", molecule=[Molecule(SMILES=\"[CH]=C\")], molecularWeight=(27.0452,'amu'))], products=[Species(label=\"C2H4\", molecule=[Molecule(SMILES=\"C=C\")], molecularWeight=(28.0532,'amu')), Species(label=\"C5H5-1\", molecule=[Molecule(SMILES=\"[C]1=CCC=C1\"), Molecule(SMILES=\"C1=C[CH]CC=1\")], molecularWeight=(65.0932,'amu'))]),\n",
       "  {'d12': 1.36199, 'd13': 2.64125, 'd23': 1.2893}),\n",
       " (Reaction(reactants=[Species(label=\"C5H6-1\", molecule=[Molecule(SMILES=\"C1C=CCC=1\")], molecularWeight=(66.1011,'amu')), Species(label=\"C3H5-1\", molecule=[Molecule(SMILES=\"[CH]=CC\")], molecularWeight=(41.0718,'amu'))], products=[Species(label=\"C3H6-1\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"C5H5-1\", molecule=[Molecule(SMILES=\"[C]1=CCC=C1\"), Molecule(SMILES=\"C1=C[CH]CC=1\")], molecularWeight=(65.0932,'amu'))]),\n",
       "  {'d12': 1.35669, 'd13': 2.63872, 'd23': 1.292}),\n",
       " (Reaction(reactants=[Species(label=\"C5H6-1\", molecule=[Molecule(SMILES=\"C1C=CCC=1\")], molecularWeight=(66.1011,'amu')), Species(label=\"C3H5-2\", molecule=[Molecule(SMILES=\"C=[C]C\")], molecularWeight=(41.0718,'amu'))], products=[Species(label=\"C3H6-2\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"C5H5-1\", molecule=[Molecule(SMILES=\"[C]1=CCC=C1\"), Molecule(SMILES=\"C1=C[CH]CC=1\")], molecularWeight=(65.0932,'amu'))]),\n",
       "  {'d12': 1.39863, 'd13': 2.65954, 'd23': 1.26716}),\n",
       " (Reaction(reactants=[Species(label=\"C5H5-1\", molecule=[Molecule(SMILES=\"[C]1=CCC=C1\"), Molecule(SMILES=\"C1=C[CH]CC=1\")], molecularWeight=(65.0932,'amu')), Species(label=\"C3H8\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu'))], products=[Species(label=\"C5H6-1\", molecule=[Molecule(SMILES=\"C1C=CCC=1\")], molecularWeight=(66.1011,'amu')), Species(label=\"C3H7\", molecule=[Molecule(SMILES=\"[CH2]CC\")], molecularWeight=(43.0877,'amu'))]),\n",
       "  {'d12': 1.25243, 'd13': 2.683, 'd23': 1.43377}),\n",
       " (Reaction(reactants=[Species(label=\"CH4O\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu')), Species(label=\"C4H7O3\", molecule=[Molecule(SMILES=\"CC(C)C(=O)O[O]\")], molecularWeight=(103.097,'amu'))], products=[Species(label=\"C4H8O3\", molecule=[Molecule(SMILES=\"CC(C)C(=O)OO\")], molecularWeight=(104.105,'amu')), Species(label=\"CH3O\", molecule=[Molecule(SMILES=\"[CH2]O\")], molecularWeight=(31.0339,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.2397, 'd13': 2.54065, 'd23': 1.31272}),\n",
       " (Reaction(reactants=[Species(label=\"C6H8-2\", molecule=[Molecule(SMILES=\"C=C1CC=CC1\")], molecularWeight=(80.1277,'amu')), Species(label=\"C3H5\", molecule=[Molecule(SMILES=\"[CH2]C=C\"), Molecule(SMILES=\"[CH2]C=C\")], molecularWeight=(41.0718,'amu'))], products=[Species(label=\"C3H6\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"C6H7-2\", molecule=[Molecule(SMILES=\"C=C1[CH]C=CC1\"), Molecule(SMILES=\"C=C1C=C[CH]C1\"), Molecule(SMILES=\"[CH2]C1=CC=CC1\")], molecularWeight=(79.1198,'amu'))], degeneracy=4.0),\n",
       "  {'d12': 1.30176, 'd13': 2.70556, 'd23': 1.41366}),\n",
       " (Reaction(reactants=[Species(label=\"CH3\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu')), Species(label=\"C3H4O-1\", molecule=[Molecule(SMILES=\"C=CC=O\")], molecularWeight=(56.0633,'amu'))], products=[Species(label=\"CH4\", molecule=[Molecule(SMILES=\"C\")], molecularWeight=(16.0425,'amu')), Species(label=\"C3H3O-1\", molecule=[Molecule(SMILES=\"C=C[C]=O\"), Molecule(SMILES=\"[CH2]C=C=O\")], molecularWeight=(55.0553,'amu'))]),\n",
       "  {'d12': 1.27053, 'd13': 2.74347, 'd23': 1.47295}),\n",
       " (Reaction(reactants=[Species(label=\"C4H9\", molecule=[Molecule(SMILES=\"[CH2]C(C)C\")], molecularWeight=(57.1143,'amu')), Species(label=\"C3H8-1\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu'))], products=[Species(label=\"C4H10\", molecule=[Molecule(SMILES=\"CC(C)C\")], molecularWeight=(58.1222,'amu')), Species(label=\"C3H7-1\", molecule=[Molecule(SMILES=\"C[CH]C\")], molecularWeight=(43.0877,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.31707, 'd13': 2.68611, 'd23': 1.37457}),\n",
       " (Reaction(reactants=[Species(label=\"C3H4O\", molecule=[Molecule(SMILES=\"CC=C=O\")], molecularWeight=(56.0633,'amu')), Species(label=\"C3H7-1\", molecule=[Molecule(SMILES=\"C[CH]C\")], molecularWeight=(43.0877,'amu'))], products=[Species(label=\"C3H8-1\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu')), Species(label=\"C3H3O\", molecule=[Molecule(SMILES=\"[CH2]C=C=O\"), Molecule(SMILES=\"C=C[C]=O\")], molecularWeight=(55.0553,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.3154, 'd13': 2.68928, 'd23': 1.38695}),\n",
       " (Reaction(reactants=[Species(label=\"C3H4O\", molecule=[Molecule(SMILES=\"CC=C=O\")], molecularWeight=(56.0633,'amu')), Species(label=\"CH3O\", molecule=[Molecule(SMILES=\"[CH2]O\")], molecularWeight=(31.0339,'amu'))], products=[Species(label=\"CH4O\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu')), Species(label=\"C3H3O\", molecule=[Molecule(SMILES=\"[CH2]C=C=O\"), Molecule(SMILES=\"C=C[C]=O\")], molecularWeight=(55.0553,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.3388, 'd13': 2.67854, 'd23': 1.37393}),\n",
       " (Reaction(reactants=[Species(label=\"C4H5\", molecule=[Molecule(SMILES=\"[CH]=CC=C\")], molecularWeight=(53.0825,'amu')), Species(label=\"H2O2\", molecule=[Molecule(SMILES=\"OO\")], molecularWeight=(34.0147,'amu'))], products=[Species(label=\"C4H6\", molecule=[Molecule(SMILES=\"C=CC=C\")], molecularWeight=(54.0904,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.10753, 'd13': 2.50949, 'd23': 1.41137}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8\", molecule=[Molecule(SMILES=\"C=CCC\")], molecularWeight=(56.1063,'amu')), Species(label=\"CHO\", molecule=[Molecule(SMILES=\"[CH]=O\")], molecularWeight=(29.018,'amu'))], products=[Species(label=\"CH2O\", molecule=[Molecule(SMILES=\"C=O\")], molecularWeight=(30.026,'amu')), Species(label=\"C4H7\", molecule=[Molecule(SMILES=\"C=C[CH]C\"), Molecule(SMILES=\"[CH2]C=CC\")], molecularWeight=(55.0984,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.34691, 'd13': 2.72011, 'd23': 1.38629}),\n",
       " (Reaction(reactants=[Species(label=\"CH4O\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu')), Species(label=\"C4H5O3\", molecule=[Molecule(SMILES=\"C=C(C)C(=O)O[O]\")], molecularWeight=(101.081,'amu'))], products=[Species(label=\"C4H6O3\", molecule=[Molecule(SMILES=\"C=C(C)C(=O)OO\")], molecularWeight=(102.089,'amu')), Species(label=\"CH3O\", molecule=[Molecule(SMILES=\"[CH2]O\")], molecularWeight=(31.0339,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.23697, 'd13': 2.5442, 'd23': 1.31812}),\n",
       " (Reaction(reactants=[Species(label=\"C5H5\", molecule=[Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\")], molecularWeight=(65.0932,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"C5H6\", molecule=[Molecule(SMILES=\"C1C=CCC=1\")], molecularWeight=(66.1011,'amu')), Species(label=\"O2\", molecule=[Molecule(SMILES=\"[O][O]\")], molecularWeight=(31.9988,'amu'))]),\n",
       "  {'d12': 1.1551, 'd13': 2.61984, 'd23': 1.4756}),\n",
       " (Reaction(reactants=[Species(label=\"C2O\", molecule=[Molecule(SMILES=\"[C]=C=O\"), Molecule(SMILES=\"[C]#C[O]\")], molecularWeight=(40.0208,'amu')), Species(label=\"C6H8\", molecule=[Molecule(SMILES=\"C=C1C=CCC1\")], molecularWeight=(80.1277,'amu'))], products=[Species(label=\"C2HO-1\", molecule=[Molecule(SMILES=\"[CH]=C=O\"), Molecule(SMILES=\"C#C[O]\")], molecularWeight=(41.0287,'amu')), Species(label=\"C6H7\", molecule=[Molecule(SMILES=\"C=C1C=C[CH]C1\"), Molecule(SMILES=\"C=C1[CH]C=CC1\"), Molecule(SMILES=\"[CH2]C1=CC=CC1\")], molecularWeight=(79.1198,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.28566, 'd13': 2.66596, 'd23': 1.41018}),\n",
       " (Reaction(reactants=[Species(label=\"C7H14O3-2\", molecule=[Molecule(SMILES=\"CC(C)C(=O)C(C)(C)OO\")], molecularWeight=(146.184,'amu')), Species(label=\"C7H13O3-1\", molecule=[Molecule(SMILES=\"CC(C)C(=O)C(C)CO[O]\")], molecularWeight=(145.176,'amu'))], products=[Species(label=\"C7H14O3-1\", molecule=[Molecule(SMILES=\"CC(C)C(=O)C(C)COO\")], molecularWeight=(146.184,'amu')), Species(label=\"C7H13O3-4\", molecule=[Molecule(SMILES=\"CC(C)C(=O)C(C)(C)O[O]\")], molecularWeight=(145.176,'amu'))]),\n",
       "  {'d12': 1.19064, 'd13': 2.34146, 'd23': 1.16512}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10\", molecule=[Molecule(SMILES=\"CC(C)C\")], molecularWeight=(58.1222,'amu')), Species(label=\"CH3\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu'))], products=[Species(label=\"CH4\", molecule=[Molecule(SMILES=\"C\")], molecularWeight=(16.0425,'amu')), Species(label=\"C4H9\", molecule=[Molecule(SMILES=\"[CH2]C(C)C\")], molecularWeight=(57.1143,'amu'))], degeneracy=9.0),\n",
       "  {'d12': 1.31259, 'd13': 2.68284, 'd23': 1.3725}),\n",
       " (Reaction(reactants=[Species(label=\"C2H2O\", molecule=[Molecule(SMILES=\"C=C=O\")], molecularWeight=(42.0367,'amu')), Species(label=\"C6H5\", molecule=[Molecule(SMILES=\"[c]1ccccc1\")], molecularWeight=(77.1039,'amu'))], products=[Species(label=\"C6H6\", molecule=[Molecule(SMILES=\"c1ccccc1\")], molecularWeight=(78.1118,'amu')), Species(label=\"C2HO\", molecule=[Molecule(SMILES=\"[CH]=C=O\"), Molecule(SMILES=\"C#C[O]\")], molecularWeight=(41.0287,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.27346, 'd13': 2.6232, 'd23': 1.35092}),\n",
       " (Reaction(reactants=[Species(label=\"C7H13O3-1\", molecule=[Molecule(SMILES=\"CC(C)C(=O)C(C)CO[O]\")], molecularWeight=(145.176,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"C7H14O3-1\", molecule=[Molecule(SMILES=\"CC(C)C(=O)C(C)COO\")], molecularWeight=(146.184,'amu')), Species(label=\"O2\", molecule=[Molecule(SMILES=\"[O][O]\")], molecularWeight=(31.9988,'amu'))]),\n",
       "  {'d12': 1.12912, 'd13': 2.37922, 'd23': 1.25764}),\n",
       " (Reaction(reactants=[Species(label=\"C2H5O-2\", molecule=[Molecule(SMILES=\"CC[O]\")], molecularWeight=(45.0605,'amu')), Species(label=\"C5H8-1\", molecule=[Molecule(SMILES=\"C=CCC=C\")], molecularWeight=(68.117,'amu'))], products=[Species(label=\"C2H6O-2\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C5H7-1\", molecule=[Molecule(SMILES=\"C=C[CH]C=C\"), Molecule(SMILES=\"[CH2]C=CC=C\"), Molecule(SMILES=\"[CH2]C=CC=C\")], molecularWeight=(67.1091,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.18827, 'd13': 2.59176, 'd23': 1.41159}),\n",
       " (Reaction(reactants=[Species(label=\"C3H6O\", molecule=[Molecule(SMILES=\"CC(C)=O\")], molecularWeight=(58.0791,'amu')), Species(label=\"C2H5\", molecule=[Molecule(SMILES=\"C[CH2]\")], molecularWeight=(29.0611,'amu'))], products=[Species(label=\"C2H6\", molecule=[Molecule(SMILES=\"CC\")], molecularWeight=(30.069,'amu')), Species(label=\"C3H5O\", molecule=[Molecule(SMILES=\"[CH2]C(C)=O\"), Molecule(SMILES=\"C=C(C)[O]\")], molecularWeight=(57.0712,'amu'))], degeneracy=6.0),\n",
       "  {'d12': 1.3031, 'd13': 2.68154, 'd23': 1.38809}),\n",
       " (Reaction(reactants=[Species(label=\"CH3\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu')), Species(label=\"C2H6\", molecule=[Molecule(SMILES=\"CC\")], molecularWeight=(30.069,'amu'))], products=[Species(label=\"CH4\", molecule=[Molecule(SMILES=\"C\")], molecularWeight=(16.0425,'amu')), Species(label=\"C2H5\", molecule=[Molecule(SMILES=\"C[CH2]\")], molecularWeight=(29.0611,'amu'))], degeneracy=6.0),\n",
       "  {'d12': 1.3078, 'd13': 2.67929, 'd23': 1.37491}),\n",
       " (Reaction(reactants=[Species(label=\"C3H3O-1\", molecule=[Molecule(SMILES=\"C=C[C]=O\"), Molecule(SMILES=\"[CH2]C=C=O\")], molecularWeight=(55.0553,'amu')), Species(label=\"C5H8-1\", molecule=[Molecule(SMILES=\"C=CCC=C\")], molecularWeight=(68.117,'amu'))], products=[Species(label=\"C3H4O-1\", molecule=[Molecule(SMILES=\"C=CC=O\")], molecularWeight=(56.0633,'amu')), Species(label=\"C5H7-1\", molecule=[Molecule(SMILES=\"C=C[CH]C=C\"), Molecule(SMILES=\"[CH2]C=CC=C\"), Molecule(SMILES=\"[CH2]C=CC=C\")], molecularWeight=(67.1091,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.31213, 'd13': 2.75581, 'd23': 1.4517}),\n",
       " (Reaction(reactants=[Species(label=\"C2H\", molecule=[Molecule(SMILES=\"[C]#C\")], molecularWeight=(25.0293,'amu')), Species(label=\"C6H8-3\", molecule=[Molecule(SMILES=\"C1C=CCCC=1\")], molecularWeight=(80.1277,'amu'))], products=[Species(label=\"C2H2\", molecule=[Molecule(SMILES=\"C#C\")], molecularWeight=(26.0373,'amu')), Species(label=\"C6H7-3\", molecule=[Molecule(SMILES=\"[CH]1C=CC=CC1\"), Molecule(SMILES=\"[CH]1C=CCC=C1\"), Molecule(SMILES=\"[CH]1C=CC=CC1\")], molecularWeight=(79.1198,'amu'))], degeneracy=4.0),\n",
       "  {'d12': 1.12015, 'd13': 2.88828, 'd23': 1.81999}),\n",
       " (Reaction(reactants=[Species(label=\"C2H3\", molecule=[Molecule(SMILES=\"[CH]=C\")], molecularWeight=(27.0452,'amu')), Species(label=\"C4H4-2\", molecule=[Molecule(SMILES=\"C=C=C=C\")], molecularWeight=(52.0746,'amu'))], products=[Species(label=\"C2H4\", molecule=[Molecule(SMILES=\"C=C\")], molecularWeight=(28.0532,'amu')), Species(label=\"C4H3-2\", molecule=[Molecule(SMILES=\"[CH]=C=C=C\"), Molecule(SMILES=\"C#C[C]=C\")], molecularWeight=(51.0666,'amu'))], degeneracy=4.0),\n",
       "  {'d12': 1.25669, 'd13': 2.6645, 'd23': 1.42124}),\n",
       " (Reaction(reactants=[Species(label=\"C2O\", molecule=[Molecule(SMILES=\"[C]=C=O\"), Molecule(SMILES=\"[C]#C[O]\")], molecularWeight=(40.0208,'amu')), Species(label=\"C7H14O-1\", molecule=[Molecule(SMILES=\"CC(C)C(=O)C(C)C\")], molecularWeight=(114.185,'amu'))], products=[Species(label=\"C2HO-1\", molecule=[Molecule(SMILES=\"[CH]=C=O\"), Molecule(SMILES=\"C#C[O]\")], molecularWeight=(41.0287,'amu')), Species(label=\"C7H13O-1\", molecule=[Molecule(SMILES=\"[CH2]C(C)C(=O)C(C)C\")], molecularWeight=(113.178,'amu'))], degeneracy=12.0),\n",
       "  {'d12': 1.39483, 'd13': 2.65039, 'd23': 1.27497}),\n",
       " (Reaction(reactants=[Species(label=\"CH3\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu')), Species(label=\"C4H4-1\", molecule=[Molecule(SMILES=\"C#CC=C\")], molecularWeight=(52.0746,'amu'))], products=[Species(label=\"CH4\", molecule=[Molecule(SMILES=\"C\")], molecularWeight=(16.0425,'amu')), Species(label=\"C4H3-1\", molecule=[Molecule(SMILES=\"C#C[C]=C\"), Molecule(SMILES=\"[CH]=C=C=C\")], molecularWeight=(51.0666,'amu'))]),\n",
       "  {'d12': 1.3021, 'd13': 2.66512, 'd23': 1.36509}),\n",
       " (Reaction(reactants=[Species(label=\"C2O\", molecule=[Molecule(SMILES=\"[C]=C=O\"), Molecule(SMILES=\"[C]#C[O]\")], molecularWeight=(40.0208,'amu')), Species(label=\"C5H8-1\", molecule=[Molecule(SMILES=\"C=CCC=C\")], molecularWeight=(68.117,'amu'))], products=[Species(label=\"C2HO-1\", molecule=[Molecule(SMILES=\"[CH]=C=O\"), Molecule(SMILES=\"C#C[O]\")], molecularWeight=(41.0287,'amu')), Species(label=\"C5H7-1\", molecule=[Molecule(SMILES=\"C=C[CH]C=C\"), Molecule(SMILES=\"[CH2]C=CC=C\"), Molecule(SMILES=\"[CH2]C=CC=C\")], molecularWeight=(67.1091,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.27178, 'd13': 2.68587, 'd23': 1.43053}),\n",
       " (Reaction(reactants=[Species(label=\"C2H5O-2\", molecule=[Molecule(SMILES=\"CC[O]\")], molecularWeight=(45.0605,'amu')), Species(label=\"C2H6O\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu'))], products=[Species(label=\"C2H6O-2\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C2H5O-1\", molecule=[Molecule(SMILES=\"[CH2]CO\")], molecularWeight=(45.0605,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.25129, 'd13': 2.49822, 'd23': 1.25191}),\n",
       " (Reaction(reactants=[Species(label=\"C2H5O-1\", molecule=[Molecule(SMILES=\"[CH2]CO\")], molecularWeight=(45.0605,'amu')), Species(label=\"C5H8-1\", molecule=[Molecule(SMILES=\"C=CCC=C\")], molecularWeight=(68.117,'amu'))], products=[Species(label=\"C2H6O-1\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C5H7-1\", molecule=[Molecule(SMILES=\"C=C[CH]C=C\"), Molecule(SMILES=\"[CH2]C=CC=C\"), Molecule(SMILES=\"[CH2]C=CC=C\")], molecularWeight=(67.1091,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.24491, 'd13': 2.73182, 'd23': 1.4955}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8\", molecule=[Molecule(SMILES=\"C=CCC\")], molecularWeight=(56.1063,'amu')), Species(label=\"C2H5O-1\", molecule=[Molecule(SMILES=\"[CH2]CO\")], molecularWeight=(45.0605,'amu'))], products=[Species(label=\"C2H6O-1\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C4H7\", molecule=[Molecule(SMILES=\"C=C[CH]C\"), Molecule(SMILES=\"[CH2]C=CC\")], molecularWeight=(55.0984,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.26366, 'd13': 2.71186, 'd23': 1.45239}),\n",
       " (Reaction(reactants=[Species(label=\"C4H7-1\", molecule=[Molecule(SMILES=\"[CH2]CC=C\")], molecularWeight=(55.0984,'amu')), Species(label=\"C3H8-1\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu'))], products=[Species(label=\"C4H8-1\", molecule=[Molecule(SMILES=\"C=CCC\")], molecularWeight=(56.1063,'amu')), Species(label=\"C3H7\", molecule=[Molecule(SMILES=\"[CH2]CC\")], molecularWeight=(43.0877,'amu'))], degeneracy=6.0),\n",
       "  {'d12': 1.34046, 'd13': 2.68402, 'd23': 1.34671}),\n",
       " (Reaction(reactants=[Species(label=\"C4H7-1\", molecule=[Molecule(SMILES=\"[CH2]CC=C\")], molecularWeight=(55.0984,'amu')), Species(label=\"C4H8\", molecule=[Molecule(SMILES=\"C=CCC\")], molecularWeight=(56.1063,'amu'))], products=[Species(label=\"C4H8-1\", molecule=[Molecule(SMILES=\"C=CCC\")], molecularWeight=(56.1063,'amu')), Species(label=\"C4H7\", molecule=[Molecule(SMILES=\"C=C[CH]C\"), Molecule(SMILES=\"[CH2]C=CC\")], molecularWeight=(55.0984,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.26395, 'd13': 2.70656, 'd23': 1.4483}),\n",
       " (Reaction(reactants=[Species(label=\"C2H5O-2\", molecule=[Molecule(SMILES=\"CC[O]\")], molecularWeight=(45.0605,'amu')), Species(label=\"C6H8-3\", molecule=[Molecule(SMILES=\"C1C=CCCC=1\")], molecularWeight=(80.1277,'amu'))], products=[Species(label=\"C2H6O-2\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C6H7-3\", molecule=[Molecule(SMILES=\"[CH]1C=CC=CC1\"), Molecule(SMILES=\"[CH]1C=CCC=C1\"), Molecule(SMILES=\"[CH]1C=CC=CC1\")], molecularWeight=(79.1198,'amu'))], degeneracy=4.0),\n",
       "  {'d12': 1.16827, 'd13': 2.60362, 'd23': 1.47037}),\n",
       " (Reaction(reactants=[Species(label=\"C4H6O\", molecule=[Molecule(SMILES=\"CC(C)=C=O\")], molecularWeight=(70.0898,'amu')), Species(label=\"CH3O\", molecule=[Molecule(SMILES=\"[CH2]O\")], molecularWeight=(31.0339,'amu'))], products=[Species(label=\"CH4O\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu')), Species(label=\"C4H5O\", molecule=[Molecule(SMILES=\"[CH2]C(C)=C=O\"), Molecule(SMILES=\"C=C(C)[C]=O\")], molecularWeight=(69.0819,'amu'))], degeneracy=6.0),\n",
       "  {'d12': 1.33432, 'd13': 2.70859, 'd23': 1.38363}),\n",
       " (Reaction(reactants=[Species(label=\"C2H4O\", molecule=[Molecule(SMILES=\"CC=O\")], molecularWeight=(44.0526,'amu')), Species(label=\"C6H5\", molecule=[Molecule(SMILES=\"[c]1ccccc1\")], molecularWeight=(77.1039,'amu'))], products=[Species(label=\"C6H6\", molecule=[Molecule(SMILES=\"c1ccccc1\")], molecularWeight=(78.1118,'amu')), Species(label=\"C2H3O-1\", molecule=[Molecule(SMILES=\"C[C]=O\")], molecularWeight=(43.0446,'amu'))]),\n",
       "  {'d12': 1.22745, 'd13': 2.74998, 'd23': 1.53858}),\n",
       " (Reaction(reactants=[Species(label=\"C3H4O\", molecule=[Molecule(SMILES=\"CC=C=O\")], molecularWeight=(56.0633,'amu')), Species(label=\"C2H3O\", molecule=[Molecule(SMILES=\"[CH2]C=O\"), Molecule(SMILES=\"C=C[O]\")], molecularWeight=(43.0446,'amu'))], products=[Species(label=\"C2H4O\", molecule=[Molecule(SMILES=\"CC=O\")], molecularWeight=(44.0526,'amu')), Species(label=\"C3H3O\", molecule=[Molecule(SMILES=\"[CH2]C=C=O\"), Molecule(SMILES=\"C=C[C]=O\")], molecularWeight=(55.0553,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.32553, 'd13': 2.69973, 'd23': 1.38253}),\n",
       " (Reaction(reactants=[Species(label=\"C2HO\", molecule=[Molecule(SMILES=\"[CH]=C=O\"), Molecule(SMILES=\"C#C[O]\")], molecularWeight=(41.0287,'amu')), Species(label=\"C2H5O-2\", molecule=[Molecule(SMILES=\"CC[O]\")], molecularWeight=(45.0605,'amu'))], products=[Species(label=\"C2H6O-2\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C2O\", molecule=[Molecule(SMILES=\"[C]=C=O\"), Molecule(SMILES=\"[C]#C[O]\")], molecularWeight=(40.0208,'amu'))]),\n",
       "  {'d12': 1.20931, 'd13': 2.42545, 'd23': 1.29442}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8\", molecule=[Molecule(SMILES=\"C=CCC\")], molecularWeight=(56.1063,'amu')), Species(label=\"C5H5-1\", molecule=[Molecule(SMILES=\"[C]1=CCC=C1\"), Molecule(SMILES=\"C1=C[CH]CC=1\")], molecularWeight=(65.0932,'amu'))], products=[Species(label=\"C5H6-1\", molecule=[Molecule(SMILES=\"C1C=CCC=1\")], molecularWeight=(66.1011,'amu')), Species(label=\"C4H7-1\", molecule=[Molecule(SMILES=\"[CH2]CC=C\")], molecularWeight=(55.0984,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.25779, 'd13': 2.68301, 'd23': 1.4303}),\n",
       " (Reaction(reactants=[Species(label=\"C6H8\", molecule=[Molecule(SMILES=\"C=C1C=CCC1\")], molecularWeight=(80.1277,'amu')), Species(label=\"CH2\", molecule=[Molecule(SMILES=\"[CH2]\")], molecularWeight=(14.0266,'amu'))], products=[Species(label=\"CH3-1\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu')), Species(label=\"C6H7\", molecule=[Molecule(SMILES=\"C=C1C=C[CH]C1\"), Molecule(SMILES=\"C=C1[CH]C=CC1\"), Molecule(SMILES=\"[CH2]C1=CC=CC1\")], molecularWeight=(79.1198,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.22945, 'd13': 2.69941, 'd23': 1.48121}),\n",
       " (Reaction(reactants=[Species(label=\"C2H6O\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C2H3\", molecule=[Molecule(SMILES=\"[CH]=C\")], molecularWeight=(27.0452,'amu'))], products=[Species(label=\"C2H4\", molecule=[Molecule(SMILES=\"C=C\")], molecularWeight=(28.0532,'amu')), Species(label=\"C2H5O-1\", molecule=[Molecule(SMILES=\"[CH2]CO\")], molecularWeight=(45.0605,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.28725, 'd13': 2.66941, 'd23': 1.38918}),\n",
       " (Reaction(reactants=[Species(label=\"C4H5\", molecule=[Molecule(SMILES=\"[CH]=CC=C\")], molecularWeight=(53.0825,'amu')), Species(label=\"C2H4O\", molecule=[Molecule(SMILES=\"CC=O\")], molecularWeight=(44.0526,'amu'))], products=[Species(label=\"C4H6\", molecule=[Molecule(SMILES=\"C=CC=C\")], molecularWeight=(54.0904,'amu')), Species(label=\"C2H3O-1\", molecule=[Molecule(SMILES=\"C[C]=O\")], molecularWeight=(43.0446,'amu'))]),\n",
       "  {'d12': 1.22264, 'd13': 2.76781, 'd23': 1.55081}),\n",
       " (Reaction(reactants=[Species(label=\"CH4O\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu')), Species(label=\"C2HO\", molecule=[Molecule(SMILES=\"[CH]=C=O\"), Molecule(SMILES=\"C#C[O]\")], molecularWeight=(41.0287,'amu'))], products=[Species(label=\"C2H2O\", molecule=[Molecule(SMILES=\"C=C=O\")], molecularWeight=(42.0367,'amu')), Species(label=\"CH3O\", molecule=[Molecule(SMILES=\"[CH2]O\")], molecularWeight=(31.0339,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.22102, 'd13': 2.65835, 'd23': 1.45614}),\n",
       " (Reaction(reactants=[Species(label=\"C2H3\", molecule=[Molecule(SMILES=\"[CH]=C\")], molecularWeight=(27.0452,'amu')), Species(label=\"C5H8-1\", molecule=[Molecule(SMILES=\"C=CCC=C\")], molecularWeight=(68.117,'amu'))], products=[Species(label=\"C2H4\", molecule=[Molecule(SMILES=\"C=C\")], molecularWeight=(28.0532,'amu')), Species(label=\"C5H7-1\", molecule=[Molecule(SMILES=\"C=C[CH]C=C\"), Molecule(SMILES=\"[CH2]C=CC=C\"), Molecule(SMILES=\"[CH2]C=CC=C\")], molecularWeight=(67.1091,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.21856, 'd13': 2.739, 'd23': 1.52394}),\n",
       " (Reaction(reactants=[Species(label=\"C4H9\", molecule=[Molecule(SMILES=\"[CH2]C(C)C\")], molecularWeight=(57.1143,'amu')), Species(label=\"H2O2\", molecule=[Molecule(SMILES=\"OO\")], molecularWeight=(34.0147,'amu'))], products=[Species(label=\"C4H10\", molecule=[Molecule(SMILES=\"CC(C)C\")], molecularWeight=(58.1222,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.18443, 'd13': 2.51157, 'd23': 1.32976}),\n",
       " (Reaction(reactants=[Species(label=\"C2H5O-2\", molecule=[Molecule(SMILES=\"CC[O]\")], molecularWeight=(45.0605,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"C2H6O-2\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"O2\", molecule=[Molecule(SMILES=\"[O][O]\")], molecularWeight=(31.9988,'amu'))]),\n",
       "  {'d12': 1.01926, 'd13': 2.52174, 'd23': 1.52675}),\n",
       " (Reaction(reactants=[Species(label=\"C2H5O-2\", molecule=[Molecule(SMILES=\"CC[O]\")], molecularWeight=(45.0605,'amu')), Species(label=\"C4H4-2\", molecule=[Molecule(SMILES=\"C=C=C=C\")], molecularWeight=(52.0746,'amu'))], products=[Species(label=\"C2H6O-2\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C4H3-2\", molecule=[Molecule(SMILES=\"[CH]=C=C=C\"), Molecule(SMILES=\"C#C[C]=C\")], molecularWeight=(51.0666,'amu'))], degeneracy=4.0),\n",
       "  {'d12': 1.22479, 'd13': 2.4977, 'd23': 1.28802}),\n",
       " (Reaction(reactants=[Species(label=\"C4H7-1\", molecule=[Molecule(SMILES=\"[CH2]CC=C\")], molecularWeight=(55.0984,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"C4H8-1\", molecule=[Molecule(SMILES=\"C=CCC\")], molecularWeight=(56.1063,'amu')), Species(label=\"O2\", molecule=[Molecule(SMILES=\"[O][O]\")], molecularWeight=(31.9988,'amu'))]),\n",
       "  {'d12': 1.071, 'd13': 2.63014, 'd23': 1.56838}),\n",
       " (Reaction(reactants=[Species(label=\"C2HO\", molecule=[Molecule(SMILES=\"[CH]=C=O\"), Molecule(SMILES=\"C#C[O]\")], molecularWeight=(41.0287,'amu')), Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'))], products=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"C2O\", molecule=[Molecule(SMILES=\"[C]=C=O\"), Molecule(SMILES=\"[C]#C[O]\")], molecularWeight=(40.0208,'amu'))]),\n",
       "  {'d12': 1.25756, 'd13': 2.22931, 'd23': 0.998142}),\n",
       " (Reaction(reactants=[Species(label=\"C2H\", molecule=[Molecule(SMILES=\"[C]#C\")], molecularWeight=(25.0293,'amu')), Species(label=\"C6H8-2\", molecule=[Molecule(SMILES=\"C=C1CC=CC1\")], molecularWeight=(80.1277,'amu'))], products=[Species(label=\"C2H2\", molecule=[Molecule(SMILES=\"C#C\")], molecularWeight=(26.0373,'amu')), Species(label=\"C6H7-2\", molecule=[Molecule(SMILES=\"C=C1[CH]C=CC1\"), Molecule(SMILES=\"C=C1C=C[CH]C1\"), Molecule(SMILES=\"[CH2]C1=CC=CC1\")], molecularWeight=(79.1198,'amu'))], degeneracy=4.0),\n",
       "  {'d12': 1.11789, 'd13': 2.95802, 'd23': 1.92812}),\n",
       " (Reaction(reactants=[Species(label=\"C2H5O-2\", molecule=[Molecule(SMILES=\"CC[O]\")], molecularWeight=(45.0605,'amu')), Species(label=\"C3H4O-1\", molecule=[Molecule(SMILES=\"C=CC=O\")], molecularWeight=(56.0633,'amu'))], products=[Species(label=\"C2H6O-2\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C3H3O-1\", molecule=[Molecule(SMILES=\"C=C[C]=O\"), Molecule(SMILES=\"[CH2]C=C=O\")], molecularWeight=(55.0553,'amu'))]),\n",
       "  {'d12': 1.1924, 'd13': 2.55699, 'd23': 1.38954}),\n",
       " (Reaction(reactants=[Species(label=\"C5H6\", molecule=[Molecule(SMILES=\"C1C=CCC=1\")], molecularWeight=(66.1011,'amu')), Species(label=\"C2HO\", molecule=[Molecule(SMILES=\"[CH]=C=O\"), Molecule(SMILES=\"C#C[O]\")], molecularWeight=(41.0287,'amu'))], products=[Species(label=\"C2H2O\", molecule=[Molecule(SMILES=\"C=C=O\")], molecularWeight=(42.0367,'amu')), Species(label=\"C5H5-1\", molecule=[Molecule(SMILES=\"[C]1=CCC=C1\"), Molecule(SMILES=\"C1=C[CH]CC=1\")], molecularWeight=(65.0932,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.38366, 'd13': 2.63338, 'd23': 1.25087}),\n",
       " (Reaction(reactants=[Species(label=\"C2HO\", molecule=[Molecule(SMILES=\"[CH]=C=O\"), Molecule(SMILES=\"C#C[O]\")], molecularWeight=(41.0287,'amu')), Species(label=\"C3H5-2\", molecule=[Molecule(SMILES=\"C=[C]C\")], molecularWeight=(41.0718,'amu'))], products=[Species(label=\"C3H6-2\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"C2O\", molecule=[Molecule(SMILES=\"[C]=C=O\"), Molecule(SMILES=\"[C]#C[O]\")], molecularWeight=(40.0208,'amu'))]),\n",
       "  {'d12': 1.24881, 'd13': 2.65744, 'd23': 1.41691}),\n",
       " (Reaction(reactants=[Species(label=\"C4H9\", molecule=[Molecule(SMILES=\"[CH2]C(C)C\")], molecularWeight=(57.1143,'amu')), Species(label=\"C2H4O\", molecule=[Molecule(SMILES=\"CC=O\")], molecularWeight=(44.0526,'amu'))], products=[Species(label=\"C4H10\", molecule=[Molecule(SMILES=\"CC(C)C\")], molecularWeight=(58.1222,'amu')), Species(label=\"C2H3O\", molecule=[Molecule(SMILES=\"[CH2]C=O\"), Molecule(SMILES=\"C=C[O]\")], molecularWeight=(43.0446,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.29263, 'd13': 2.69713, 'd23': 1.40578}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8\", molecule=[Molecule(SMILES=\"C=CCC\")], molecularWeight=(56.1063,'amu')), Species(label=\"C4H5\", molecule=[Molecule(SMILES=\"[CH]=CC=C\")], molecularWeight=(53.0825,'amu'))], products=[Species(label=\"C4H6\", molecule=[Molecule(SMILES=\"C=CC=C\")], molecularWeight=(54.0904,'amu')), Species(label=\"C4H7\", molecule=[Molecule(SMILES=\"C=C[CH]C\"), Molecule(SMILES=\"[CH2]C=CC\")], molecularWeight=(55.0984,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.22111, 'd13': 2.71297, 'd23': 1.50812}),\n",
       " (Reaction(reactants=[Species(label=\"C3H5O\", molecule=[Molecule(SMILES=\"[CH2]C(C)=O\"), Molecule(SMILES=\"C=C(C)[O]\")], molecularWeight=(57.0712,'amu')), Species(label=\"CH2O\", molecule=[Molecule(SMILES=\"C=O\")], molecularWeight=(30.026,'amu'))], products=[Species(label=\"C3H6O\", molecule=[Molecule(SMILES=\"CC(C)=O\")], molecularWeight=(58.0791,'amu')), Species(label=\"CHO\", molecule=[Molecule(SMILES=\"[CH]=O\")], molecularWeight=(29.018,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.31083, 'd13': 2.72403, 'd23': 1.4195}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10\", molecule=[Molecule(SMILES=\"CC(C)C\")], molecularWeight=(58.1222,'amu')), Species(label=\"HO\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu'))], products=[Species(label=\"H2O\", molecule=[Molecule(SMILES=\"O\")], molecularWeight=(18.0153,'amu')), Species(label=\"C4H9\", molecule=[Molecule(SMILES=\"[CH2]C(C)C\")], molecularWeight=(57.1143,'amu'))], degeneracy=9.0),\n",
       "  {'d12': 1.16316, 'd13': 2.5778, 'd23': 1.42849}),\n",
       " (Reaction(reactants=[Species(label=\"C4H9\", molecule=[Molecule(SMILES=\"[CH2]C(C)C\")], molecularWeight=(57.1143,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"C4H10\", molecule=[Molecule(SMILES=\"CC(C)C\")], molecularWeight=(58.1222,'amu')), Species(label=\"O2\", molecule=[Molecule(SMILES=\"[O][O]\")], molecularWeight=(31.9988,'amu'))]),\n",
       "  {'d12': 1.07128, 'd13': 2.63224, 'd23': 1.56784}),\n",
       " (Reaction(reactants=[Species(label=\"C7H14O3-5\", molecule=[Molecule(SMILES=\"CC(C)C(=O)C(C)COO\")], molecularWeight=(146.184,'amu')), Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'))], products=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"C7H13O3-1\", molecule=[Molecule(SMILES=\"CC(C)C(=O)C(C)CO[O]\")], molecularWeight=(145.176,'amu'))]),\n",
       "  {'d12': 1.1136, 'd13': 2.12218, 'd23': 1.01225}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8\", molecule=[Molecule(SMILES=\"C=CCC\")], molecularWeight=(56.1063,'amu')), Species(label=\"HO\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu'))], products=[Species(label=\"H2O\", molecule=[Molecule(SMILES=\"O\")], molecularWeight=(18.0153,'amu')), Species(label=\"C4H7-1\", molecule=[Molecule(SMILES=\"[CH2]CC=C\")], molecularWeight=(55.0984,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.17855, 'd13': 2.53153, 'd23': 1.38018}),\n",
       " (Reaction(reactants=[Species(label=\"C2H6\", molecule=[Molecule(SMILES=\"CC\")], molecularWeight=(30.069,'amu')), Species(label=\"CH2\", molecule=[Molecule(SMILES=\"[CH2]\")], molecularWeight=(14.0266,'amu'))], products=[Species(label=\"CH3-1\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu')), Species(label=\"C2H5\", molecule=[Molecule(SMILES=\"C[CH2]\")], molecularWeight=(29.0611,'amu'))], degeneracy=6.0),\n",
       "  {'d12': 1.29393, 'd13': 2.65751, 'd23': 1.36785}),\n",
       " (Reaction(reactants=[Species(label=\"C2H4O\", molecule=[Molecule(SMILES=\"CC=O\")], molecularWeight=(44.0526,'amu')), Species(label=\"C6H5\", molecule=[Molecule(SMILES=\"[c]1ccccc1\")], molecularWeight=(77.1039,'amu'))], products=[Species(label=\"C6H6\", molecule=[Molecule(SMILES=\"c1ccccc1\")], molecularWeight=(78.1118,'amu')), Species(label=\"C2H3O\", molecule=[Molecule(SMILES=\"[CH2]C=O\"), Molecule(SMILES=\"C=C[O]\")], molecularWeight=(43.0446,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.23714, 'd13': 2.70344, 'd23': 1.47425}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8\", molecule=[Molecule(SMILES=\"C=CCC\")], molecularWeight=(56.1063,'amu')), Species(label=\"CH3\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu'))], products=[Species(label=\"CH4\", molecule=[Molecule(SMILES=\"C\")], molecularWeight=(16.0425,'amu')), Species(label=\"C4H7-1\", molecule=[Molecule(SMILES=\"[CH2]CC=C\")], molecularWeight=(55.0984,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.31658, 'd13': 2.68174, 'd23': 1.36865}),\n",
       " (Reaction(reactants=[Species(label=\"C2H5O-1\", molecule=[Molecule(SMILES=\"[CH2]CO\")], molecularWeight=(45.0605,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"C2H6O-1\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"O2\", molecule=[Molecule(SMILES=\"[O][O]\")], molecularWeight=(31.9988,'amu'))]),\n",
       "  {'d12': 1.08298, 'd13': 2.6123, 'd23': 1.53916}),\n",
       " (Reaction(reactants=[Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu')), Species(label=\"C5H8-1\", molecule=[Molecule(SMILES=\"C=CCC=C\")], molecularWeight=(68.117,'amu'))], products=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"C5H7-1\", molecule=[Molecule(SMILES=\"C=C[CH]C=C\"), Molecule(SMILES=\"[CH2]C=CC=C\"), Molecule(SMILES=\"[CH2]C=CC=C\")], molecularWeight=(67.1091,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.21574, 'd13': 2.33091, 'd23': 1.11688}),\n",
       " (Reaction(reactants=[Species(label=\"C6H12O\", molecule=[Molecule(SMILES=\"CCC(=O)C(C)C\")], molecularWeight=(100.159,'amu')), Species(label=\"C2O\", molecule=[Molecule(SMILES=\"[C]=C=O\"), Molecule(SMILES=\"[C]#C[O]\")], molecularWeight=(40.0208,'amu'))], products=[Species(label=\"C2HO-1\", molecule=[Molecule(SMILES=\"[CH]=C=O\"), Molecule(SMILES=\"C#C[O]\")], molecularWeight=(41.0287,'amu')), Species(label=\"C6H11O\", molecule=[Molecule(SMILES=\"C[CH]C(=O)C(C)C\"), Molecule(SMILES=\"CC=C([O])C(C)C\")], molecularWeight=(99.1509,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.3268, 'd13': 2.65341, 'd23': 1.34368}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10\", molecule=[Molecule(SMILES=\"CC(C)C\")], molecularWeight=(58.1222,'amu')), Species(label=\"C2H5O-2\", molecule=[Molecule(SMILES=\"CC[O]\")], molecularWeight=(45.0605,'amu'))], products=[Species(label=\"C2H6O-2\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C4H9\", molecule=[Molecule(SMILES=\"[CH2]C(C)C\")], molecularWeight=(57.1143,'amu'))], degeneracy=9.0),\n",
       "  {'d12': 1.23896, 'd13': 2.51204, 'd23': 1.27424}),\n",
       " (Reaction(reactants=[Species(label=\"C4H5\", molecule=[Molecule(SMILES=\"[CH]=CC=C\")], molecularWeight=(53.0825,'amu')), Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu'))], products=[Species(label=\"C4H6\", molecule=[Molecule(SMILES=\"C=CC=C\")], molecularWeight=(54.0904,'amu')), Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 0.868906, 'd13': 2.29421, 'd23': 1.42789}),\n",
       " (Reaction(reactants=[Species(label=\"C5H5-1\", molecule=[Molecule(SMILES=\"[C]1=CCC=C1\"), Molecule(SMILES=\"C1=C[CH]CC=1\")], molecularWeight=(65.0932,'amu')), Species(label=\"C4H6-1\", molecule=[Molecule(SMILES=\"C=CC=C\")], molecularWeight=(54.0904,'amu'))], products=[Species(label=\"C5H6-1\", molecule=[Molecule(SMILES=\"C1C=CCC=1\")], molecularWeight=(66.1011,'amu')), Species(label=\"C4H5-1\", molecule=[Molecule(SMILES=\"C=[C]C=C\"), Molecule(SMILES=\"[CH2]C=C=C\")], molecularWeight=(53.0825,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.25326, 'd13': 2.67051, 'd23': 1.41772}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8\", molecule=[Molecule(SMILES=\"C=CCC\")], molecularWeight=(56.1063,'amu')), Species(label=\"C3H3-3\", molecule=[Molecule(SMILES=\"[CH]=C=C\"), Molecule(SMILES=\"C#C[CH2]\")], molecularWeight=(39.0559,'amu'))], products=[Species(label=\"C3H4\", molecule=[Molecule(SMILES=\"C=C=C\")], molecularWeight=(40.0639,'amu')), Species(label=\"C4H7\", molecule=[Molecule(SMILES=\"C=C[CH]C\"), Molecule(SMILES=\"[CH2]C=CC\")], molecularWeight=(55.0984,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.28656, 'd13': 2.68616, 'd23': 1.4021}),\n",
       " (Reaction(reactants=[Species(label=\"C7H13O-1\", molecule=[Molecule(SMILES=\"[CH2]C(C)C(=O)C(C)C\")], molecularWeight=(113.178,'amu')), Species(label=\"C2H6\", molecule=[Molecule(SMILES=\"CC\")], molecularWeight=(30.069,'amu'))], products=[Species(label=\"C7H14O-1\", molecule=[Molecule(SMILES=\"CC(C)C(=O)C(C)C\")], molecularWeight=(114.185,'amu')), Species(label=\"C2H5\", molecule=[Molecule(SMILES=\"C[CH2]\")], molecularWeight=(29.0611,'amu'))], degeneracy=6.0),\n",
       "  {'d12': 1.33239, 'd13': 2.67842, 'd23': 1.35237}),\n",
       " (Reaction(reactants=[Species(label=\"CH2O\", molecule=[Molecule(SMILES=\"C=O\")], molecularWeight=(30.026,'amu')), Species(label=\"C3H3-2\", molecule=[Molecule(SMILES=\"C#C[CH2]\"), Molecule(SMILES=\"[CH]=C=C\")], molecularWeight=(39.0559,'amu'))], products=[Species(label=\"C3H4-1\", molecule=[Molecule(SMILES=\"C#CC\")], molecularWeight=(40.0639,'amu')), Species(label=\"CHO\", molecule=[Molecule(SMILES=\"[CH]=O\")], molecularWeight=(29.018,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.32683, 'd13': 2.73119, 'd23': 1.40624}),\n",
       " (Reaction(reactants=[Species(label=\"C5H5-1\", molecule=[Molecule(SMILES=\"[C]1=CCC=C1\"), Molecule(SMILES=\"C1=C[CH]CC=1\")], molecularWeight=(65.0932,'amu')), Species(label=\"C2H6\", molecule=[Molecule(SMILES=\"CC\")], molecularWeight=(30.069,'amu'))], products=[Species(label=\"C5H6-1\", molecule=[Molecule(SMILES=\"C1C=CCC=1\")], molecularWeight=(66.1011,'amu')), Species(label=\"C2H5\", molecule=[Molecule(SMILES=\"C[CH2]\")], molecularWeight=(29.0611,'amu'))], degeneracy=6.0),\n",
       "  {'d12': 1.25029, 'd13': 2.67572, 'd23': 1.4357}),\n",
       " (Reaction(reactants=[Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu')), Species(label=\"C3H4-1\", molecule=[Molecule(SMILES=\"C#CC\")], molecularWeight=(40.0639,'amu'))], products=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"C3H3-2\", molecule=[Molecule(SMILES=\"C#C[CH2]\"), Molecule(SMILES=\"[CH]=C=C\")], molecularWeight=(39.0559,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.28684, 'd13': 2.27534, 'd23': 0.989057}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8\", molecule=[Molecule(SMILES=\"C=CCC\")], molecularWeight=(56.1063,'amu')), Species(label=\"C4H3\", molecule=[Molecule(SMILES=\"[CH]=CC#C\")], molecularWeight=(51.0666,'amu'))], products=[Species(label=\"C4H4\", molecule=[Molecule(SMILES=\"C#CC=C\")], molecularWeight=(52.0746,'amu')), Species(label=\"C4H7\", molecule=[Molecule(SMILES=\"C=C[CH]C\"), Molecule(SMILES=\"[CH2]C=CC\")], molecularWeight=(55.0984,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.20907, 'd13': 2.7289, 'd23': 1.52599}),\n",
       " (Reaction(reactants=[Species(label=\"C5H5-1\", molecule=[Molecule(SMILES=\"[C]1=CCC=C1\"), Molecule(SMILES=\"C1=C[CH]CC=1\")], molecularWeight=(65.0932,'amu')), Species(label=\"C2H4O\", molecule=[Molecule(SMILES=\"CC=O\")], molecularWeight=(44.0526,'amu'))], products=[Species(label=\"C5H6-1\", molecule=[Molecule(SMILES=\"C1C=CCC=1\")], molecularWeight=(66.1011,'amu')), Species(label=\"C2H3O-1\", molecule=[Molecule(SMILES=\"C[C]=O\")], molecularWeight=(43.0446,'amu'))]),\n",
       "  {'d12': 1.21204, 'd13': 2.75883, 'd23': 1.56594}),\n",
       " (Reaction(reactants=[Species(label=\"C6H11O\", molecule=[Molecule(SMILES=\"C[CH]C(=O)C(C)C\"), Molecule(SMILES=\"CC=C([O])C(C)C\")], molecularWeight=(99.1509,'amu')), Species(label=\"CH4O\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu'))], products=[Species(label=\"C6H12O\", molecule=[Molecule(SMILES=\"CCC(=O)C(C)C\")], molecularWeight=(100.159,'amu')), Species(label=\"CH3O\", molecule=[Molecule(SMILES=\"[CH2]O\")], molecularWeight=(31.0339,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.39573, 'd13': 2.69101, 'd23': 1.32711}),\n",
       " (Reaction(reactants=[Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu')), Species(label=\"C5H8-1\", molecule=[Molecule(SMILES=\"C=CCC=C\")], molecularWeight=(68.117,'amu'))], products=[Species(label=\"H2O2\", molecule=[Molecule(SMILES=\"OO\")], molecularWeight=(34.0147,'amu')), Species(label=\"C5H7-1\", molecule=[Molecule(SMILES=\"C=C[CH]C=C\"), Molecule(SMILES=\"[CH2]C=CC=C\"), Molecule(SMILES=\"[CH2]C=CC=C\")], molecularWeight=(67.1091,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.2596, 'd13': 2.54094, 'd23': 1.29536}),\n",
       " (Reaction(reactants=[Species(label=\"C2O\", molecule=[Molecule(SMILES=\"[C]=C=O\"), Molecule(SMILES=\"[C]#C[O]\")], molecularWeight=(40.0208,'amu')), Species(label=\"C7H14O-1\", molecule=[Molecule(SMILES=\"CC(C)C(=O)C(C)C\")], molecularWeight=(114.185,'amu'))], products=[Species(label=\"C2HO-1\", molecule=[Molecule(SMILES=\"[CH]=C=O\"), Molecule(SMILES=\"C#C[O]\")], molecularWeight=(41.0287,'amu')), Species(label=\"C7H13O\", molecule=[Molecule(SMILES=\"C[C](C)C(=O)C(C)C\"), Molecule(SMILES=\"CC(C)=C([O])C(C)C\")], molecularWeight=(113.178,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.29402, 'd13': 2.65919, 'd23': 1.37455}),\n",
       " (Reaction(reactants=[Species(label=\"C7H14O-1\", molecule=[Molecule(SMILES=\"CC(C)C(=O)C(C)C\")], molecularWeight=(114.185,'amu')), Species(label=\"C2H5\", molecule=[Molecule(SMILES=\"C[CH2]\")], molecularWeight=(29.0611,'amu'))], products=[Species(label=\"C2H6\", molecule=[Molecule(SMILES=\"CC\")], molecularWeight=(30.069,'amu')), Species(label=\"C7H13O\", molecule=[Molecule(SMILES=\"C[C](C)C(=O)C(C)C\"), Molecule(SMILES=\"CC(C)=C([O])C(C)C\")], molecularWeight=(113.178,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.26281, 'd13': 2.70619, 'd23': 1.45623}),\n",
       " (Reaction(reactants=[Species(label=\"C7H14O3-2\", molecule=[Molecule(SMILES=\"CC(C)C(=O)C(C)(C)OO\")], molecularWeight=(146.184,'amu')), Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'))], products=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"C7H13O3-2\", molecule=[Molecule(SMILES=\"C[C](C)C(=O)C(C)(C)OO\"), Molecule(SMILES=\"CC(C)=C([O])C(C)(C)OO\")], molecularWeight=(145.176,'amu'))]),\n",
       "  {'d12': 1.23924, 'd13': 2.28474, 'd23': 1.05547}),\n",
       " (Reaction(reactants=[Species(label=\"C7H14O3-2\", molecule=[Molecule(SMILES=\"CC(C)C(=O)C(C)(C)OO\")], molecularWeight=(146.184,'amu')), Species(label=\"HO\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu'))], products=[Species(label=\"H2O\", molecule=[Molecule(SMILES=\"O\")], molecularWeight=(18.0153,'amu')), Species(label=\"C7H13O3-4\", molecule=[Molecule(SMILES=\"CC(C)C(=O)C(C)(C)O[O]\")], molecularWeight=(145.176,'amu'))]),\n",
       "  {'d12': 1.02673, 'd13': 2.35893, 'd23': 1.4036}),\n",
       " (Reaction(reactants=[Species(label=\"C4H9\", molecule=[Molecule(SMILES=\"[CH2]C(C)C\")], molecularWeight=(57.1143,'amu')), Species(label=\"CH2O\", molecule=[Molecule(SMILES=\"C=O\")], molecularWeight=(30.026,'amu'))], products=[Species(label=\"C4H10\", molecule=[Molecule(SMILES=\"CC(C)C\")], molecularWeight=(58.1222,'amu')), Species(label=\"CHO\", molecule=[Molecule(SMILES=\"[CH]=O\")], molecularWeight=(29.018,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.29256, 'd13': 2.71979, 'd23': 1.44608}),\n",
       " (Reaction(reactants=[Species(label=\"C3H5O\", molecule=[Molecule(SMILES=\"[CH2]C(C)=O\"), Molecule(SMILES=\"C=C(C)[O]\")], molecularWeight=(57.0712,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"C3H6O\", molecule=[Molecule(SMILES=\"CC(C)=O\")], molecularWeight=(58.0791,'amu')), Species(label=\"O2\", molecule=[Molecule(SMILES=\"[O][O]\")], molecularWeight=(31.9988,'amu'))]),\n",
       "  {'d12': 1.07958, 'd13': 2.60996, 'd23': 1.54151}),\n",
       " (Reaction(reactants=[Species(label=\"C6H8-3\", molecule=[Molecule(SMILES=\"C1C=CCCC=1\")], molecularWeight=(80.1277,'amu')), Species(label=\"C3H7-1\", molecule=[Molecule(SMILES=\"C[CH]C\")], molecularWeight=(43.0877,'amu'))], products=[Species(label=\"C3H8-1\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu')), Species(label=\"C6H7-3\", molecule=[Molecule(SMILES=\"[CH]1C=CC=CC1\"), Molecule(SMILES=\"[CH]1C=CCC=C1\"), Molecule(SMILES=\"[CH]1C=CC=CC1\")], molecularWeight=(79.1198,'amu'))], degeneracy=4.0),\n",
       "  {'d12': 1.25999, 'd13': 2.72483, 'd23': 1.46614}),\n",
       " (Reaction(reactants=[Species(label=\"C2H6O\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C3H2\", molecule=[Molecule(SMILES=\"[CH]C#C\"), Molecule(SMILES=\"[CH]=C=[CH]\"), Molecule(SMILES=\"[CH]C#C\")], molecularWeight=(38.048,'amu'))], products=[Species(label=\"C3H3-1\", molecule=[Molecule(SMILES=\"C#C[CH2]\"), Molecule(SMILES=\"[CH]=C=C\")], molecularWeight=(39.0559,'amu')), Species(label=\"C2H5O\", molecule=[Molecule(SMILES=\"C[CH]O\")], molecularWeight=(45.0605,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.30123, 'd13': 2.65081, 'd23': 1.38924}),\n",
       " (Reaction(reactants=[Species(label=\"C2O\", molecule=[Molecule(SMILES=\"[C]=C=O\"), Molecule(SMILES=\"[C]#C[O]\")], molecularWeight=(40.0208,'amu')), Species(label=\"C6H8-2\", molecule=[Molecule(SMILES=\"C=C1CC=CC1\")], molecularWeight=(80.1277,'amu'))], products=[Species(label=\"C2HO-1\", molecule=[Molecule(SMILES=\"[CH]=C=O\"), Molecule(SMILES=\"C#C[O]\")], molecularWeight=(41.0287,'amu')), Species(label=\"C6H7-2\", molecule=[Molecule(SMILES=\"C=C1[CH]C=CC1\"), Molecule(SMILES=\"C=C1C=C[CH]C1\"), Molecule(SMILES=\"[CH2]C1=CC=CC1\")], molecularWeight=(79.1198,'amu'))], degeneracy=4.0),\n",
       "  {'d12': 1.26308, 'd13': 2.68515, 'd23': 1.44379}),\n",
       " (Reaction(reactants=[Species(label=\"C4H6-1\", molecule=[Molecule(SMILES=\"C=CC=C\")], molecularWeight=(54.0904,'amu')), Species(label=\"O\", molecule=[Molecule(SMILES=\"[O]\")], molecularWeight=(15.9994,'amu'))], products=[Species(label=\"HO-1\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu')), Species(label=\"C4H5-1\", molecule=[Molecule(SMILES=\"C=[C]C=C\"), Molecule(SMILES=\"[CH2]C=C=C\")], molecularWeight=(53.0825,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.31688, 'd13': 2.49416, 'd23': 1.17731}),\n",
       " (Reaction(reactants=[Species(label=\"C4H5\", molecule=[Molecule(SMILES=\"[CH]=CC=C\")], molecularWeight=(53.0825,'amu')), Species(label=\"C3H4O-1\", molecule=[Molecule(SMILES=\"C=CC=O\")], molecularWeight=(56.0633,'amu'))], products=[Species(label=\"C4H6\", molecule=[Molecule(SMILES=\"C=CC=C\")], molecularWeight=(54.0904,'amu')), Species(label=\"C3H3O-1\", molecule=[Molecule(SMILES=\"C=C[C]=O\"), Molecule(SMILES=\"[CH2]C=C=O\")], molecularWeight=(55.0553,'amu'))]),\n",
       "  {'d12': 1.23749, 'd13': 2.76161, 'd23': 1.52791}),\n",
       " (Reaction(reactants=[Species(label=\"C3H3-1\", molecule=[Molecule(SMILES=\"C#C[CH2]\"), Molecule(SMILES=\"[CH]=C=C\")], molecularWeight=(39.0559,'amu')), Species(label=\"O\", molecule=[Molecule(SMILES=\"[O]\")], molecularWeight=(15.9994,'amu'))], products=[Species(label=\"HO-1\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu')), Species(label=\"C3H2\", molecule=[Molecule(SMILES=\"[CH]C#C\"), Molecule(SMILES=\"[CH]=C=[CH]\"), Molecule(SMILES=\"[CH]C#C\")], molecularWeight=(38.048,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.24201, 'd13': 2.49561, 'd23': 1.2536}),\n",
       " (Reaction(reactants=[Species(label=\"C4H3\", molecule=[Molecule(SMILES=\"[CH]=CC#C\")], molecularWeight=(51.0666,'amu')), Species(label=\"C4H8O3\", molecule=[Molecule(SMILES=\"CC(C)C(=O)OO\")], molecularWeight=(104.105,'amu'))], products=[Species(label=\"C4H4\", molecule=[Molecule(SMILES=\"C#CC=C\")], molecularWeight=(52.0746,'amu')), Species(label=\"C4H7O3\", molecule=[Molecule(SMILES=\"CC(C)C(=O)O[O]\")], molecularWeight=(103.097,'amu'))]),\n",
       "  {'d12': 1.14021, 'd13': 2.50003, 'd23': 1.36034}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10\", molecule=[Molecule(SMILES=\"CC(C)C\")], molecularWeight=(58.1222,'amu')), Species(label=\"C2H3\", molecule=[Molecule(SMILES=\"[CH]=C\")], molecularWeight=(27.0452,'amu'))], products=[Species(label=\"C2H4\", molecule=[Molecule(SMILES=\"C=C\")], molecularWeight=(28.0532,'amu')), Species(label=\"C4H9\", molecule=[Molecule(SMILES=\"[CH2]C(C)C\")], molecularWeight=(57.1143,'amu'))], degeneracy=9.0),\n",
       "  {'d12': 1.28393, 'd13': 2.68344, 'd23': 1.40156}),\n",
       " (Reaction(reactants=[Species(label=\"C3H3O\", molecule=[Molecule(SMILES=\"[CH2]C=C=O\"), Molecule(SMILES=\"C=C[C]=O\")], molecularWeight=(55.0553,'amu')), Species(label=\"C3H4\", molecule=[Molecule(SMILES=\"C=C=C\")], molecularWeight=(40.0639,'amu'))], products=[Species(label=\"C3H4O\", molecule=[Molecule(SMILES=\"CC=C=O\")], molecularWeight=(56.0633,'amu')), Species(label=\"C3H3\", molecule=[Molecule(SMILES=\"[CH]=C=C\"), Molecule(SMILES=\"C#C[CH2]\")], molecularWeight=(39.0559,'amu'))], degeneracy=4.0),\n",
       "  {'d12': 1.38164, 'd13': 2.68056, 'd23': 1.31356}),\n",
       " (Reaction(reactants=[Species(label=\"C3H3-2\", molecule=[Molecule(SMILES=\"C#C[CH2]\"), Molecule(SMILES=\"[CH]=C=C\")], molecularWeight=(39.0559,'amu')), Species(label=\"C3H4O-1\", molecule=[Molecule(SMILES=\"C=CC=O\")], molecularWeight=(56.0633,'amu'))], products=[Species(label=\"C3H4-1\", molecule=[Molecule(SMILES=\"C#CC\")], molecularWeight=(40.0639,'amu')), Species(label=\"C3H3O-1\", molecule=[Molecule(SMILES=\"C=C[C]=O\"), Molecule(SMILES=\"[CH2]C=C=O\")], molecularWeight=(55.0553,'amu'))]),\n",
       "  {'d12': 1.33338, 'd13': 2.73703, 'd23': 1.41055}),\n",
       " (Reaction(reactants=[Species(label=\"C3H6\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"C2H5\", molecule=[Molecule(SMILES=\"C[CH2]\")], molecularWeight=(29.0611,'amu'))], products=[Species(label=\"C2H6\", molecule=[Molecule(SMILES=\"CC\")], molecularWeight=(30.069,'amu')), Species(label=\"C3H5\", molecule=[Molecule(SMILES=\"[CH2]C=C\"), Molecule(SMILES=\"[CH2]C=C\")], molecularWeight=(41.0718,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.28114, 'd13': 2.70064, 'd23': 1.4242}),\n",
       " (Reaction(reactants=[Species(label=\"C5H6\", molecule=[Molecule(SMILES=\"C1C=CCC=1\")], molecularWeight=(66.1011,'amu')), Species(label=\"C3H5-2\", molecule=[Molecule(SMILES=\"C=[C]C\")], molecularWeight=(41.0718,'amu'))], products=[Species(label=\"C3H6-2\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"C5H5\", molecule=[Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\")], molecularWeight=(65.0932,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.2249, 'd13': 2.73975, 'd23': 1.52504}),\n",
       " (Reaction(reactants=[Species(label=\"C6H8\", molecule=[Molecule(SMILES=\"C=C1C=CCC1\")], molecularWeight=(80.1277,'amu')), Species(label=\"C2H5\", molecule=[Molecule(SMILES=\"C[CH2]\")], molecularWeight=(29.0611,'amu'))], products=[Species(label=\"C2H6\", molecule=[Molecule(SMILES=\"CC\")], molecularWeight=(30.069,'amu')), Species(label=\"C6H7\", molecule=[Molecule(SMILES=\"C=C1C=C[CH]C1\"), Molecule(SMILES=\"C=C1[CH]C=CC1\"), Molecule(SMILES=\"[CH2]C1=CC=CC1\")], molecularWeight=(79.1198,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.26228, 'd13': 2.7051, 'd23': 1.45857}),\n",
       " (Reaction(reactants=[Species(label=\"C4H6O\", molecule=[Molecule(SMILES=\"CC(C)=C=O\")], molecularWeight=(70.0898,'amu')), Species(label=\"C3H7\", molecule=[Molecule(SMILES=\"[CH2]CC\")], molecularWeight=(43.0877,'amu'))], products=[Species(label=\"C3H8\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu')), Species(label=\"C4H5O\", molecule=[Molecule(SMILES=\"[CH2]C(C)=C=O\"), Molecule(SMILES=\"C=C(C)[C]=O\")], molecularWeight=(69.0819,'amu'))], degeneracy=6.0),\n",
       "  {'d12': 1.29249, 'd13': 2.70409, 'd23': 1.41556}),\n",
       " (Reaction(reactants=[Species(label=\"C6H5\", molecule=[Molecule(SMILES=\"[c]1ccccc1\")], molecularWeight=(77.1039,'amu')), Species(label=\"C3H8-1\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu'))], products=[Species(label=\"C6H6\", molecule=[Molecule(SMILES=\"c1ccccc1\")], molecularWeight=(78.1118,'amu')), Species(label=\"C3H7\", molecule=[Molecule(SMILES=\"[CH2]CC\")], molecularWeight=(43.0877,'amu'))], degeneracy=6.0),\n",
       "  {'d12': 1.26734, 'd13': 2.68016, 'd23': 1.41706}),\n",
       " (Reaction(reactants=[Species(label=\"C7H13O\", molecule=[Molecule(SMILES=\"C[C](C)C(=O)C(C)C\"), Molecule(SMILES=\"CC(C)=C([O])C(C)C\")], molecularWeight=(113.178,'amu')), Species(label=\"C3H6\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu'))], products=[Species(label=\"C7H14O\", molecule=[Molecule(SMILES=\"CC(C)C(=O)C(C)C\")], molecularWeight=(114.185,'amu')), Species(label=\"C3H5\", molecule=[Molecule(SMILES=\"[CH2]C=C\"), Molecule(SMILES=\"[CH2]C=C\")], molecularWeight=(41.0718,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.37135, 'd13': 2.69133, 'd23': 1.32919}),\n",
       " (Reaction(reactants=[Species(label=\"C4H7-1\", molecule=[Molecule(SMILES=\"[CH2]CC=C\")], molecularWeight=(55.0984,'amu')), Species(label=\"C3H4\", molecule=[Molecule(SMILES=\"C=C=C\")], molecularWeight=(40.0639,'amu'))], products=[Species(label=\"C4H8-1\", molecule=[Molecule(SMILES=\"C=CCC\")], molecularWeight=(56.1063,'amu')), Species(label=\"C3H3\", molecule=[Molecule(SMILES=\"[CH]=C=C\"), Molecule(SMILES=\"C#C[CH2]\")], molecularWeight=(39.0559,'amu'))], degeneracy=4.0),\n",
       "  {'d12': 1.30055, 'd13': 2.66745, 'd23': 1.3757}),\n",
       " (Reaction(reactants=[Species(label=\"C3H5\", molecule=[Molecule(SMILES=\"[CH2]C=C\"), Molecule(SMILES=\"[CH2]C=C\")], molecularWeight=(41.0718,'amu')), Species(label=\"C5H8-1\", molecule=[Molecule(SMILES=\"C=CCC=C\")], molecularWeight=(68.117,'amu'))], products=[Species(label=\"C3H6\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"C5H7-1\", molecule=[Molecule(SMILES=\"C=C[CH]C=C\"), Molecule(SMILES=\"[CH2]C=CC=C\"), Molecule(SMILES=\"[CH2]C=CC=C\")], molecularWeight=(67.1091,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.3087, 'd13': 2.70951, 'd23': 1.40551}),\n",
       " (Reaction(reactants=[Species(label=\"C6H8\", molecule=[Molecule(SMILES=\"C=C1C=CCC1\")], molecularWeight=(80.1277,'amu')), Species(label=\"C3H5\", molecule=[Molecule(SMILES=\"[CH2]C=C\"), Molecule(SMILES=\"[CH2]C=C\")], molecularWeight=(41.0718,'amu'))], products=[Species(label=\"C3H6\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"C6H7-1\", molecule=[Molecule(SMILES=\"C=C1[CH]CC=C1\"), Molecule(SMILES=\"[CH2]C1C=CCC=1\")], molecularWeight=(79.1198,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.34303, 'd13': 2.69934, 'd23': 1.36251}),\n",
       " (Reaction(reactants=[Species(label=\"C2H3O\", molecule=[Molecule(SMILES=\"[CH2]C=O\"), Molecule(SMILES=\"C=C[O]\")], molecularWeight=(43.0446,'amu')), Species(label=\"C6H8-2\", molecule=[Molecule(SMILES=\"C=C1CC=CC1\")], molecularWeight=(80.1277,'amu'))], products=[Species(label=\"C2H4O\", molecule=[Molecule(SMILES=\"CC=O\")], molecularWeight=(44.0526,'amu')), Species(label=\"C6H7-2\", molecule=[Molecule(SMILES=\"C=C1[CH]C=CC1\"), Molecule(SMILES=\"C=C1C=C[CH]C1\"), Molecule(SMILES=\"[CH2]C1=CC=CC1\")], molecularWeight=(79.1198,'amu'))], degeneracy=4.0),\n",
       "  {'d12': 1.26746, 'd13': 2.71432, 'd23': 1.46173}),\n",
       " (Reaction(reactants=[Species(label=\"C6H5\", molecule=[Molecule(SMILES=\"[c]1ccccc1\")], molecularWeight=(77.1039,'amu')), Species(label=\"C3H8-1\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu'))], products=[Species(label=\"C6H6\", molecule=[Molecule(SMILES=\"c1ccccc1\")], molecularWeight=(78.1118,'amu')), Species(label=\"C3H7-1\", molecule=[Molecule(SMILES=\"C[CH]C\")], molecularWeight=(43.0877,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.24668, 'd13': 2.68706, 'd23': 1.44809}),\n",
       " (Reaction(reactants=[Species(label=\"C2H4O\", molecule=[Molecule(SMILES=\"CC=O\")], molecularWeight=(44.0526,'amu')), Species(label=\"C3H5-2\", molecule=[Molecule(SMILES=\"C=[C]C\")], molecularWeight=(41.0718,'amu'))], products=[Species(label=\"C3H6-2\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"C2H3O\", molecule=[Molecule(SMILES=\"[CH2]C=O\"), Molecule(SMILES=\"C=C[O]\")], molecularWeight=(43.0446,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.26576, 'd13': 2.69421, 'd23': 1.434}),\n",
       " (Reaction(reactants=[Species(label=\"C2HO\", molecule=[Molecule(SMILES=\"[CH]=C=O\"), Molecule(SMILES=\"C#C[O]\")], molecularWeight=(41.0287,'amu')), Species(label=\"C2H5O-1\", molecule=[Molecule(SMILES=\"[CH2]CO\")], molecularWeight=(45.0605,'amu'))], products=[Species(label=\"C2H6O-1\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C2O\", molecule=[Molecule(SMILES=\"[C]=C=O\"), Molecule(SMILES=\"[C]#C[O]\")], molecularWeight=(40.0208,'amu'))]),\n",
       "  {'d12': 1.27603, 'd13': 2.65577, 'd23': 1.39236}),\n",
       " (Reaction(reactants=[Species(label=\"C3H3-1\", molecule=[Molecule(SMILES=\"C#C[CH2]\"), Molecule(SMILES=\"[CH]=C=C\")], molecularWeight=(39.0559,'amu')), Species(label=\"C7H13O-1\", molecule=[Molecule(SMILES=\"[CH2]C(C)C(=O)C(C)C\")], molecularWeight=(113.178,'amu'))], products=[Species(label=\"C7H14O-1\", molecule=[Molecule(SMILES=\"CC(C)C(=O)C(C)C\")], molecularWeight=(114.185,'amu')), Species(label=\"C3H2\", molecule=[Molecule(SMILES=\"[CH]C#C\"), Molecule(SMILES=\"[CH]=C=[CH]\"), Molecule(SMILES=\"[CH]C#C\")], molecularWeight=(38.048,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.31203, 'd13': 2.65995, 'd23': 1.35872}),\n",
       " (Reaction(reactants=[Species(label=\"C7H13O\", molecule=[Molecule(SMILES=\"C[C](C)C(=O)C(C)C\"), Molecule(SMILES=\"CC(C)=C([O])C(C)C\")], molecularWeight=(113.178,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"C7H14O\", molecule=[Molecule(SMILES=\"CC(C)C(=O)C(C)C\")], molecularWeight=(114.185,'amu')), Species(label=\"O2\", molecule=[Molecule(SMILES=\"[O][O]\")], molecularWeight=(31.9988,'amu'))]),\n",
       "  {'d12': 1.12823, 'd13': 2.57092, 'd23': 1.46156}),\n",
       " (Reaction(reactants=[Species(label=\"C2O\", molecule=[Molecule(SMILES=\"[C]=C=O\"), Molecule(SMILES=\"[C]#C[O]\")], molecularWeight=(40.0208,'amu')), Species(label=\"C7H14O3-5\", molecule=[Molecule(SMILES=\"CC(C)C(=O)C(C)COO\")], molecularWeight=(146.184,'amu'))], products=[Species(label=\"C2HO-1\", molecule=[Molecule(SMILES=\"[CH]=C=O\"), Molecule(SMILES=\"C#C[O]\")], molecularWeight=(41.0287,'amu')), Species(label=\"C7H13O3-1\", molecule=[Molecule(SMILES=\"CC(C)C(=O)C(C)CO[O]\")], molecularWeight=(145.176,'amu'))]),\n",
       "  {'d12': 1.20322, 'd13': 2.47449, 'd23': 1.30463}),\n",
       " (Reaction(reactants=[Species(label=\"C5H8\", molecule=[Molecule(SMILES=\"C=CC=CC\")], molecularWeight=(68.117,'amu')), Species(label=\"CH3\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu'))], products=[Species(label=\"CH4\", molecule=[Molecule(SMILES=\"C\")], molecularWeight=(16.0425,'amu')), Species(label=\"C5H7\", molecule=[Molecule(SMILES=\"[CH2]C=CC=C\"), Molecule(SMILES=\"C=C[CH]C=C\"), Molecule(SMILES=\"[CH2]C=CC=C\")], molecularWeight=(67.1091,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.24875, 'd13': 2.722, 'd23': 1.47417}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8\", molecule=[Molecule(SMILES=\"C=CCC\")], molecularWeight=(56.1063,'amu')), Species(label=\"C6H5\", molecule=[Molecule(SMILES=\"[c]1ccccc1\")], molecularWeight=(77.1039,'amu'))], products=[Species(label=\"C6H6\", molecule=[Molecule(SMILES=\"c1ccccc1\")], molecularWeight=(78.1118,'amu')), Species(label=\"C4H7-1\", molecule=[Molecule(SMILES=\"[CH2]CC=C\")], molecularWeight=(55.0984,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.26992, 'd13': 2.67805, 'd23': 1.4125}),\n",
       " (Reaction(reactants=[Species(label=\"C6H5\", molecule=[Molecule(SMILES=\"[c]1ccccc1\")], molecularWeight=(77.1039,'amu')), Species(label=\"C7H14O-1\", molecule=[Molecule(SMILES=\"CC(C)C(=O)C(C)C\")], molecularWeight=(114.185,'amu'))], products=[Species(label=\"C6H6\", molecule=[Molecule(SMILES=\"c1ccccc1\")], molecularWeight=(78.1118,'amu')), Species(label=\"C7H13O\", molecule=[Molecule(SMILES=\"C[C](C)C(=O)C(C)C\"), Molecule(SMILES=\"CC(C)=C([O])C(C)C\")], molecularWeight=(113.178,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.21344, 'd13': 2.72756, 'd23': 1.5263}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8\", molecule=[Molecule(SMILES=\"C=CCC\")], molecularWeight=(56.1063,'amu')), Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'))], products=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"C4H7-1\", molecule=[Molecule(SMILES=\"[CH2]CC=C\")], molecularWeight=(55.0984,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.35991, 'd13': 2.27964, 'd23': 0.922801}),\n",
       " (Reaction(reactants=[Species(label=\"C6H11O\", molecule=[Molecule(SMILES=\"C[CH]C(=O)C(C)C\"), Molecule(SMILES=\"CC=C([O])C(C)C\")], molecularWeight=(99.1509,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"C6H12O\", molecule=[Molecule(SMILES=\"CCC(=O)C(C)C\")], molecularWeight=(100.159,'amu')), Species(label=\"O2\", molecule=[Molecule(SMILES=\"[O][O]\")], molecularWeight=(31.9988,'amu'))]),\n",
       "  {'d12': 1.1049, 'd13': 2.59673, 'd23': 1.50072}),\n",
       " (Reaction(reactants=[Species(label=\"C2O\", molecule=[Molecule(SMILES=\"[C]=C=O\"), Molecule(SMILES=\"[C]#C[O]\")], molecularWeight=(40.0208,'amu')), Species(label=\"C7H14O3-2\", molecule=[Molecule(SMILES=\"CC(C)C(=O)C(C)(C)OO\")], molecularWeight=(146.184,'amu'))], products=[Species(label=\"C2HO-1\", molecule=[Molecule(SMILES=\"[CH]=C=O\"), Molecule(SMILES=\"C#C[O]\")], molecularWeight=(41.0287,'amu')), Species(label=\"C7H13O3-4\", molecule=[Molecule(SMILES=\"CC(C)C(=O)C(C)(C)O[O]\")], molecularWeight=(145.176,'amu'))]),\n",
       "  {'d12': 1.1624, 'd13': 2.45359, 'd23': 1.34106}),\n",
       " (Reaction(reactants=[Species(label=\"C4H3-3\", molecule=[Molecule(SMILES=\"C#C[C]=C\"), Molecule(SMILES=\"[CH]=C=C=C\")], molecularWeight=(51.0666,'amu')), Species(label=\"C5H8-1\", molecule=[Molecule(SMILES=\"C=CCC=C\")], molecularWeight=(68.117,'amu'))], products=[Species(label=\"C4H4-1\", molecule=[Molecule(SMILES=\"C#CC=C\")], molecularWeight=(52.0746,'amu')), Species(label=\"C5H7-1\", molecule=[Molecule(SMILES=\"C=C[CH]C=C\"), Molecule(SMILES=\"[CH2]C=CC=C\"), Molecule(SMILES=\"[CH2]C=CC=C\")], molecularWeight=(67.1091,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.24544, 'd13': 2.71399, 'd23': 1.47544}),\n",
       " (Reaction(reactants=[Species(label=\"C3H4O\", molecule=[Molecule(SMILES=\"CC=C=O\")], molecularWeight=(56.0633,'amu')), Species(label=\"C2HO\", molecule=[Molecule(SMILES=\"[CH]=C=O\"), Molecule(SMILES=\"C#C[O]\")], molecularWeight=(41.0287,'amu'))], products=[Species(label=\"C2H2O\", molecule=[Molecule(SMILES=\"C=C=O\")], molecularWeight=(42.0367,'amu')), Species(label=\"C3H3O\", molecule=[Molecule(SMILES=\"[CH2]C=C=O\"), Molecule(SMILES=\"C=C[C]=O\")], molecularWeight=(55.0553,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.20818, 'd13': 2.70272, 'd23': 1.50799}),\n",
       " (Reaction(reactants=[Species(label=\"C3H3-1\", molecule=[Molecule(SMILES=\"C#C[CH2]\"), Molecule(SMILES=\"[CH]=C=C\")], molecularWeight=(39.0559,'amu')), Species(label=\"C3H5-2\", molecule=[Molecule(SMILES=\"C=[C]C\")], molecularWeight=(41.0718,'amu'))], products=[Species(label=\"C3H6-2\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"C3H2\", molecule=[Molecule(SMILES=\"[CH]C#C\"), Molecule(SMILES=\"[CH]=C=[CH]\"), Molecule(SMILES=\"[CH]C#C\")], molecularWeight=(38.048,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.2802, 'd13': 2.65511, 'd23': 1.37946}),\n",
       " (Reaction(reactants=[Species(label=\"C5H5-1\", molecule=[Molecule(SMILES=\"[C]1=CCC=C1\"), Molecule(SMILES=\"C1=C[CH]CC=1\")], molecularWeight=(65.0932,'amu')), Species(label=\"C2H4O\", molecule=[Molecule(SMILES=\"CC=O\")], molecularWeight=(44.0526,'amu'))], products=[Species(label=\"C5H6-1\", molecule=[Molecule(SMILES=\"C1C=CCC=1\")], molecularWeight=(66.1011,'amu')), Species(label=\"C2H3O\", molecule=[Molecule(SMILES=\"[CH2]C=O\"), Molecule(SMILES=\"C=C[O]\")], molecularWeight=(43.0446,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.227, 'd13': 2.70108, 'd23': 1.48813}),\n",
       " (Reaction(reactants=[Species(label=\"C6H11O\", molecule=[Molecule(SMILES=\"C[CH]C(=O)C(C)C\"), Molecule(SMILES=\"CC=C([O])C(C)C\")], molecularWeight=(99.1509,'amu')), Species(label=\"C3H6\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu'))], products=[Species(label=\"C6H12O\", molecule=[Molecule(SMILES=\"CCC(=O)C(C)C\")], molecularWeight=(100.159,'amu')), Species(label=\"C3H5\", molecule=[Molecule(SMILES=\"[CH2]C=C\"), Molecule(SMILES=\"[CH2]C=C\")], molecularWeight=(41.0718,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.34419, 'd13': 2.68744, 'd23': 1.3542}),\n",
       " (Reaction(reactants=[Species(label=\"C2H\", molecule=[Molecule(SMILES=\"[C]#C\")], molecularWeight=(25.0293,'amu')), Species(label=\"C3H8-1\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu'))], products=[Species(label=\"C2H2\", molecule=[Molecule(SMILES=\"C#C\")], molecularWeight=(26.0373,'amu')), Species(label=\"C3H7\", molecule=[Molecule(SMILES=\"[CH2]CC\")], molecularWeight=(43.0877,'amu'))], degeneracy=6.0),\n",
       "  {'d12': 1.1247, 'd13': 2.854, 'd23': 1.76717}),\n",
       " (Reaction(reactants=[Species(label=\"C5H5\", molecule=[Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\")], molecularWeight=(65.0932,'amu')), Species(label=\"C5H8\", molecule=[Molecule(SMILES=\"C=CC=CC\")], molecularWeight=(68.117,'amu'))], products=[Species(label=\"C5H6\", molecule=[Molecule(SMILES=\"C1C=CCC=1\")], molecularWeight=(66.1011,'amu')), Species(label=\"C5H7\", molecule=[Molecule(SMILES=\"[CH2]C=CC=C\"), Molecule(SMILES=\"C=C[CH]C=C\"), Molecule(SMILES=\"[CH2]C=CC=C\")], molecularWeight=(67.1091,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.38704, 'd13': 2.73712, 'd23': 1.35364}),\n",
       " (Reaction(reactants=[Species(label=\"C7H14O3-2\", molecule=[Molecule(SMILES=\"CC(C)C(=O)C(C)(C)OO\")], molecularWeight=(146.184,'amu')), Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'))], products=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"C7H13O3-4\", molecule=[Molecule(SMILES=\"CC(C)C(=O)C(C)(C)O[O]\")], molecularWeight=(145.176,'amu'))]),\n",
       "  {'d12': 1.12442, 'd13': 2.11848, 'd23': 0.995758}),\n",
       " (Reaction(reactants=[Species(label=\"C6H8\", molecule=[Molecule(SMILES=\"C=C1C=CCC1\")], molecularWeight=(80.1277,'amu')), Species(label=\"C4H3-3\", molecule=[Molecule(SMILES=\"C#C[C]=C\"), Molecule(SMILES=\"[CH]=C=C=C\")], molecularWeight=(51.0666,'amu'))], products=[Species(label=\"C4H4-1\", molecule=[Molecule(SMILES=\"C#CC=C\")], molecularWeight=(52.0746,'amu')), Species(label=\"C6H7\", molecule=[Molecule(SMILES=\"C=C1C=C[CH]C1\"), Molecule(SMILES=\"C=C1[CH]C=CC1\"), Molecule(SMILES=\"[CH2]C1=CC=CC1\")], molecularWeight=(79.1198,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.25175, 'd13': 2.69783, 'd23': 1.45755}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10\", molecule=[Molecule(SMILES=\"CC(C)C\")], molecularWeight=(58.1222,'amu')), Species(label=\"C4H3-3\", molecule=[Molecule(SMILES=\"C#C[C]=C\"), Molecule(SMILES=\"[CH]=C=C=C\")], molecularWeight=(51.0666,'amu'))], products=[Species(label=\"C4H4-1\", molecule=[Molecule(SMILES=\"C#CC=C\")], molecularWeight=(52.0746,'amu')), Species(label=\"C4H9\", molecule=[Molecule(SMILES=\"[CH2]C(C)C\")], molecularWeight=(57.1143,'amu'))], degeneracy=9.0),\n",
       "  {'d12': 1.33552, 'd13': 2.66325, 'd23': 1.33444}),\n",
       " (Reaction(reactants=[Species(label=\"C3H4O\", molecule=[Molecule(SMILES=\"CC=C=O\")], molecularWeight=(56.0633,'amu')), Species(label=\"C4H3-3\", molecule=[Molecule(SMILES=\"C#C[C]=C\"), Molecule(SMILES=\"[CH]=C=C=C\")], molecularWeight=(51.0666,'amu'))], products=[Species(label=\"C4H4-1\", molecule=[Molecule(SMILES=\"C#CC=C\")], molecularWeight=(52.0746,'amu')), Species(label=\"C3H3O\", molecule=[Molecule(SMILES=\"[CH2]C=C=O\"), Molecule(SMILES=\"C=C[C]=O\")], molecularWeight=(55.0553,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.27723, 'd13': 2.69438, 'd23': 1.42433}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10\", molecule=[Molecule(SMILES=\"CC(C)C\")], molecularWeight=(58.1222,'amu')), Species(label=\"C3H5-2\", molecule=[Molecule(SMILES=\"C=[C]C\")], molecularWeight=(41.0718,'amu'))], products=[Species(label=\"C3H6-2\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"C4H9\", molecule=[Molecule(SMILES=\"[CH2]C(C)C\")], molecularWeight=(57.1143,'amu'))], degeneracy=9.0),\n",
       "  {'d12': 1.311, 'd13': 2.67475, 'd23': 1.36923}),\n",
       " (Reaction(reactants=[Species(label=\"C7H14O3-5\", molecule=[Molecule(SMILES=\"CC(C)C(=O)C(C)COO\")], molecularWeight=(146.184,'amu')), Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'))], products=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"C7H13O3-3\", molecule=[Molecule(SMILES=\"[CH2]C(COO)C(=O)C(C)C\")], molecularWeight=(145.176,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.37479, 'd13': 2.28497, 'd23': 0.910186}),\n",
       " (Reaction(reactants=[Species(label=\"C4H7-1\", molecule=[Molecule(SMILES=\"[CH2]CC=C\")], molecularWeight=(55.0984,'amu')), Species(label=\"CH2O\", molecule=[Molecule(SMILES=\"C=O\")], molecularWeight=(30.026,'amu'))], products=[Species(label=\"C4H8-1\", molecule=[Molecule(SMILES=\"C=CCC\")], molecularWeight=(56.1063,'amu')), Species(label=\"CHO\", molecule=[Molecule(SMILES=\"[CH]=O\")], molecularWeight=(29.018,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.28691, 'd13': 2.73049, 'd23': 1.45431}),\n",
       " (Reaction(reactants=[Species(label=\"C5H5-1\", molecule=[Molecule(SMILES=\"[C]1=CCC=C1\"), Molecule(SMILES=\"C1=C[CH]CC=1\")], molecularWeight=(65.0932,'amu')), Species(label=\"C2H6O\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu'))], products=[Species(label=\"C5H6-1\", molecule=[Molecule(SMILES=\"C1C=CCC=1\")], molecularWeight=(66.1011,'amu')), Species(label=\"C2H5O\", molecule=[Molecule(SMILES=\"C[CH]O\")], molecularWeight=(45.0605,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.21749, 'd13': 2.70768, 'd23': 1.51119}),\n",
       " (Reaction(reactants=[Species(label=\"C4H7-1\", molecule=[Molecule(SMILES=\"[CH2]CC=C\")], molecularWeight=(55.0984,'amu')), Species(label=\"C4H6-1\", molecule=[Molecule(SMILES=\"C=CC=C\")], molecularWeight=(54.0904,'amu'))], products=[Species(label=\"C4H8-1\", molecule=[Molecule(SMILES=\"C=CCC\")], molecularWeight=(56.1063,'amu')), Species(label=\"C4H5-1\", molecule=[Molecule(SMILES=\"C=[C]C=C\"), Molecule(SMILES=\"[CH2]C=C=C\")], molecularWeight=(53.0825,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.38408, 'd13': 2.6733, 'd23': 1.29385}),\n",
       " (Reaction(reactants=[Species(label=\"C7H14O3-5\", molecule=[Molecule(SMILES=\"CC(C)C(=O)C(C)COO\")], molecularWeight=(146.184,'amu')), Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'))], products=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"C7H13O3-5\", molecule=[Molecule(SMILES=\"C[C](C)C(=O)C(C)COO\"), Molecule(SMILES=\"CC(C)=C([O])C(C)COO\")], molecularWeight=(145.176,'amu'))]),\n",
       "  {'d12': 1.25835, 'd13': 2.26959, 'd23': 1.02105}),\n",
       " (Reaction(reactants=[Species(label=\"C6H11O\", molecule=[Molecule(SMILES=\"C[CH]C(=O)C(C)C\"), Molecule(SMILES=\"CC=C([O])C(C)C\")], molecularWeight=(99.1509,'amu')), Species(label=\"C2H4O\", molecule=[Molecule(SMILES=\"CC=O\")], molecularWeight=(44.0526,'amu'))], products=[Species(label=\"C6H12O\", molecule=[Molecule(SMILES=\"CCC(=O)C(C)C\")], molecularWeight=(100.159,'amu')), Species(label=\"C2H3O\", molecule=[Molecule(SMILES=\"[CH2]C=O\"), Molecule(SMILES=\"C=C[O]\")], molecularWeight=(43.0446,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.37417, 'd13': 2.68214, 'd23': 1.31883}),\n",
       " (Reaction(reactants=[Species(label=\"C2H3O\", molecule=[Molecule(SMILES=\"[CH2]C=O\"), Molecule(SMILES=\"C=C[O]\")], molecularWeight=(43.0446,'amu')), Species(label=\"C6H8\", molecule=[Molecule(SMILES=\"C=C1C=CCC1\")], molecularWeight=(80.1277,'amu'))], products=[Species(label=\"C2H4O\", molecule=[Molecule(SMILES=\"CC=O\")], molecularWeight=(44.0526,'amu')), Species(label=\"C6H7\", molecule=[Molecule(SMILES=\"C=C1C=C[CH]C1\"), Molecule(SMILES=\"C=C1[CH]C=CC1\"), Molecule(SMILES=\"[CH2]C1=CC=CC1\")], molecularWeight=(79.1198,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.28222, 'd13': 2.70728, 'd23': 1.43207}),\n",
       " (Reaction(reactants=[Species(label=\"C4H7-1\", molecule=[Molecule(SMILES=\"[CH2]CC=C\")], molecularWeight=(55.0984,'amu')), Species(label=\"C5H6\", molecule=[Molecule(SMILES=\"C1C=CCC=1\")], molecularWeight=(66.1011,'amu'))], products=[Species(label=\"C4H8-1\", molecule=[Molecule(SMILES=\"C=CCC\")], molecularWeight=(56.1063,'amu')), Species(label=\"C5H5\", molecule=[Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\")], molecularWeight=(65.0932,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.24707, 'd13': 2.73212, 'd23': 1.49367}),\n",
       " (Reaction(reactants=[Species(label=\"C4H7-1\", molecule=[Molecule(SMILES=\"[CH2]CC=C\")], molecularWeight=(55.0984,'amu')), Species(label=\"C2H4O\", molecule=[Molecule(SMILES=\"CC=O\")], molecularWeight=(44.0526,'amu'))], products=[Species(label=\"C4H8-1\", molecule=[Molecule(SMILES=\"C=CCC\")], molecularWeight=(56.1063,'amu')), Species(label=\"C2H3O-1\", molecule=[Molecule(SMILES=\"C[C]=O\")], molecularWeight=(43.0446,'amu'))]),\n",
       "  {'d12': 1.28931, 'd13': 2.71038, 'd23': 1.45617}),\n",
       " (Reaction(reactants=[Species(label=\"C3H4O\", molecule=[Molecule(SMILES=\"CC=C=O\")], molecularWeight=(56.0633,'amu')), Species(label=\"C2H5\", molecule=[Molecule(SMILES=\"C[CH2]\")], molecularWeight=(29.0611,'amu'))], products=[Species(label=\"C2H6\", molecule=[Molecule(SMILES=\"CC\")], molecularWeight=(30.069,'amu')), Species(label=\"C3H3O\", molecule=[Molecule(SMILES=\"[CH2]C=C=O\"), Molecule(SMILES=\"C=C[C]=O\")], molecularWeight=(55.0553,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.29343, 'd13': 2.69759, 'd23': 1.41322}),\n",
       " (Reaction(reactants=[Species(label=\"C6H6\", molecule=[Molecule(SMILES=\"c1ccccc1\")], molecularWeight=(78.1118,'amu')), Species(label=\"C4H3\", molecule=[Molecule(SMILES=\"[CH]=CC#C\")], molecularWeight=(51.0666,'amu'))], products=[Species(label=\"C4H4\", molecule=[Molecule(SMILES=\"C#CC=C\")], molecularWeight=(52.0746,'amu')), Species(label=\"C6H5\", molecule=[Molecule(SMILES=\"[c]1ccccc1\")], molecularWeight=(77.1039,'amu'))], degeneracy=6.0),\n",
       "  {'d12': 1.31609, 'd13': 2.63793, 'd23': 1.3296}),\n",
       " (Reaction(reactants=[Species(label=\"C2H2O\", molecule=[Molecule(SMILES=\"C=C=O\")], molecularWeight=(42.0367,'amu')), Species(label=\"C2H3\", molecule=[Molecule(SMILES=\"[CH]=C\")], molecularWeight=(27.0452,'amu'))], products=[Species(label=\"C2H4\", molecule=[Molecule(SMILES=\"C=C\")], molecularWeight=(28.0532,'amu')), Species(label=\"C2HO\", molecule=[Molecule(SMILES=\"[CH]=C=O\"), Molecule(SMILES=\"C#C[O]\")], molecularWeight=(41.0287,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.2934, 'd13': 2.61734, 'd23': 1.32838}),\n",
       " (Reaction(reactants=[Species(label=\"C7H13O-1\", molecule=[Molecule(SMILES=\"[CH2]C(C)C(=O)C(C)C\")], molecularWeight=(113.178,'amu')), Species(label=\"C7H14O3-5\", molecule=[Molecule(SMILES=\"CC(C)C(=O)C(C)COO\")], molecularWeight=(146.184,'amu'))], products=[Species(label=\"C7H14O-1\", molecule=[Molecule(SMILES=\"CC(C)C(=O)C(C)C\")], molecularWeight=(114.185,'amu')), Species(label=\"C7H13O3-1\", molecule=[Molecule(SMILES=\"CC(C)C(=O)C(C)CO[O]\")], molecularWeight=(145.176,'amu'))]),\n",
       "  {'d12': 1.17086, 'd13': 2.50574, 'd23': 1.35068}),\n",
       " (Reaction(reactants=[Species(label=\"C4H6O\", molecule=[Molecule(SMILES=\"CC(C)=C=O\")], molecularWeight=(70.0898,'amu')), Species(label=\"C3H7-1\", molecule=[Molecule(SMILES=\"C[CH]C\")], molecularWeight=(43.0877,'amu'))], products=[Species(label=\"C3H8-1\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu')), Species(label=\"C4H5O\", molecule=[Molecule(SMILES=\"[CH2]C(C)=C=O\"), Molecule(SMILES=\"C=C(C)[C]=O\")], molecularWeight=(69.0819,'amu'))], degeneracy=6.0),\n",
       "  {'d12': 1.31482, 'd13': 2.70454, 'd23': 1.39366}),\n",
       " (Reaction(reactants=[Species(label=\"C3H2\", molecule=[Molecule(SMILES=\"[CH]C#C\"), Molecule(SMILES=\"[CH]=C=[CH]\"), Molecule(SMILES=\"[CH]C#C\")], molecularWeight=(38.048,'amu')), Species(label=\"C3H4O-1\", molecule=[Molecule(SMILES=\"C=CC=O\")], molecularWeight=(56.0633,'amu'))], products=[Species(label=\"C3H3-1\", molecule=[Molecule(SMILES=\"C#C[CH2]\"), Molecule(SMILES=\"[CH]=C=C\")], molecularWeight=(39.0559,'amu')), Species(label=\"C3H3O-1\", molecule=[Molecule(SMILES=\"C=C[C]=O\"), Molecule(SMILES=\"[CH2]C=C=O\")], molecularWeight=(55.0553,'amu'))]),\n",
       "  {'d12': 1.29048, 'd13': 2.70823, 'd23': 1.42472}),\n",
       " (Reaction(reactants=[Species(label=\"C3H3-1\", molecule=[Molecule(SMILES=\"C#C[CH2]\"), Molecule(SMILES=\"[CH]=C=C\")], molecularWeight=(39.0559,'amu')), Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'))], products=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"C3H2\", molecule=[Molecule(SMILES=\"[CH]C#C\"), Molecule(SMILES=\"[CH]=C=[CH]\"), Molecule(SMILES=\"[CH]C#C\")], molecularWeight=(38.048,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.29695, 'd13': 2.25538, 'd23': 0.958432}),\n",
       " (Reaction(reactants=[Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu')), Species(label=\"C4H7O3\", molecule=[Molecule(SMILES=\"CC(C)C(=O)O[O]\")], molecularWeight=(103.097,'amu'))], products=[Species(label=\"C4H8O3\", molecule=[Molecule(SMILES=\"CC(C)C(=O)OO\")], molecularWeight=(104.105,'amu')), Species(label=\"O2\", molecule=[Molecule(SMILES=\"[O][O]\")], molecularWeight=(31.9988,'amu'))]),\n",
       "  {'d12': 1.05085, 'd13': 2.45125, 'd23': 1.40891}),\n",
       " (Reaction(reactants=[Species(label=\"C2H3O-1\", molecule=[Molecule(SMILES=\"C[C]=O\")], molecularWeight=(43.0446,'amu')), Species(label=\"C6H8\", molecule=[Molecule(SMILES=\"C=C1C=CCC1\")], molecularWeight=(80.1277,'amu'))], products=[Species(label=\"C2H4O-1\", molecule=[Molecule(SMILES=\"CC=O\")], molecularWeight=(44.0526,'amu')), Species(label=\"C6H7-1\", molecule=[Molecule(SMILES=\"C=C1[CH]CC=C1\"), Molecule(SMILES=\"[CH2]C1C=CCC=1\")], molecularWeight=(79.1198,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.35993, 'd13': 2.69198, 'd23': 1.36847}),\n",
       " (Reaction(reactants=[Species(label=\"C4H9\", molecule=[Molecule(SMILES=\"[CH2]C(C)C\")], molecularWeight=(57.1143,'amu')), Species(label=\"C3H4-1\", molecule=[Molecule(SMILES=\"C#CC\")], molecularWeight=(40.0639,'amu'))], products=[Species(label=\"C4H10\", molecule=[Molecule(SMILES=\"CC(C)C\")], molecularWeight=(58.1222,'amu')), Species(label=\"C3H3-2\", molecule=[Molecule(SMILES=\"C#C[CH2]\"), Molecule(SMILES=\"[CH]=C=C\")], molecularWeight=(39.0559,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.30166, 'd13': 2.69315, 'd23': 1.39287}),\n",
       " (Reaction(reactants=[Species(label=\"C7H13O-1\", molecule=[Molecule(SMILES=\"[CH2]C(C)C(=O)C(C)C\")], molecularWeight=(113.178,'amu')), Species(label=\"C7H14O-1\", molecule=[Molecule(SMILES=\"CC(C)C(=O)C(C)C\")], molecularWeight=(114.185,'amu'))], products=[Species(label=\"C7H14O-1\", molecule=[Molecule(SMILES=\"CC(C)C(=O)C(C)C\")], molecularWeight=(114.185,'amu')), Species(label=\"C7H13O\", molecule=[Molecule(SMILES=\"C[C](C)C(=O)C(C)C\"), Molecule(SMILES=\"CC(C)=C([O])C(C)C\")], molecularWeight=(113.178,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.26771, 'd13': 2.71409, 'd23': 1.44869}),\n",
       " (Reaction(reactants=[Species(label=\"C3H5O\", molecule=[Molecule(SMILES=\"[CH2]C(C)=O\"), Molecule(SMILES=\"C=C(C)[O]\")], molecularWeight=(57.0712,'amu')), Species(label=\"C6H8-2\", molecule=[Molecule(SMILES=\"C=C1CC=CC1\")], molecularWeight=(80.1277,'amu'))], products=[Species(label=\"C3H6O\", molecule=[Molecule(SMILES=\"CC(C)=O\")], molecularWeight=(58.0791,'amu')), Species(label=\"C6H7-2\", molecule=[Molecule(SMILES=\"C=C1[CH]C=CC1\"), Molecule(SMILES=\"C=C1C=C[CH]C1\"), Molecule(SMILES=\"[CH2]C1=CC=CC1\")], molecularWeight=(79.1198,'amu'))], degeneracy=4.0),\n",
       "  {'d12': 1.26035, 'd13': 2.72489, 'd23': 1.46951}),\n",
       " (Reaction(reactants=[Species(label=\"C4H7-1\", molecule=[Molecule(SMILES=\"[CH2]CC=C\")], molecularWeight=(55.0984,'amu')), Species(label=\"CH4O\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu'))], products=[Species(label=\"C4H8-1\", molecule=[Molecule(SMILES=\"C=CCC\")], molecularWeight=(56.1063,'amu')), Species(label=\"CH3O\", molecule=[Molecule(SMILES=\"[CH2]O\")], molecularWeight=(31.0339,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.3149, 'd13': 2.69717, 'd23': 1.39395}),\n",
       " (Reaction(reactants=[Species(label=\"C4H6O\", molecule=[Molecule(SMILES=\"CC(C)=C=O\")], molecularWeight=(70.0898,'amu')), Species(label=\"C4H3-3\", molecule=[Molecule(SMILES=\"C#C[C]=C\"), Molecule(SMILES=\"[CH]=C=C=C\")], molecularWeight=(51.0666,'amu'))], products=[Species(label=\"C4H4-1\", molecule=[Molecule(SMILES=\"C#CC=C\")], molecularWeight=(52.0746,'amu')), Species(label=\"C4H5O\", molecule=[Molecule(SMILES=\"[CH2]C(C)=C=O\"), Molecule(SMILES=\"C=C(C)[C]=O\")], molecularWeight=(69.0819,'amu'))], degeneracy=6.0),\n",
       "  {'d12': 1.28004, 'd13': 2.70043, 'd23': 1.42978}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8\", molecule=[Molecule(SMILES=\"C=CCC\")], molecularWeight=(56.1063,'amu')), Species(label=\"CH2\", molecule=[Molecule(SMILES=\"[CH2]\")], molecularWeight=(14.0266,'amu'))], products=[Species(label=\"CH3-1\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu')), Species(label=\"C4H7-1\", molecule=[Molecule(SMILES=\"[CH2]CC=C\")], molecularWeight=(55.0984,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.29871, 'd13': 2.65801, 'd23': 1.36436}),\n",
       " (Reaction(reactants=[Species(label=\"C5H8\", molecule=[Molecule(SMILES=\"C=CC=CC\")], molecularWeight=(68.117,'amu')), Species(label=\"C3H7-1\", molecule=[Molecule(SMILES=\"C[CH]C\")], molecularWeight=(43.0877,'amu'))], products=[Species(label=\"C3H8-1\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu')), Species(label=\"C5H7\", molecule=[Molecule(SMILES=\"[CH2]C=CC=C\"), Molecule(SMILES=\"C=C[CH]C=C\"), Molecule(SMILES=\"[CH2]C=CC=C\")], molecularWeight=(67.1091,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.28345, 'd13': 2.69893, 'd23': 1.4242}),\n",
       " (Reaction(reactants=[Species(label=\"C5H5-1\", molecule=[Molecule(SMILES=\"[C]1=CCC=C1\"), Molecule(SMILES=\"C1=C[CH]CC=1\")], molecularWeight=(65.0932,'amu')), Species(label=\"C4H8\", molecule=[Molecule(SMILES=\"C=CCC\")], molecularWeight=(56.1063,'amu'))], products=[Species(label=\"C5H6-1\", molecule=[Molecule(SMILES=\"C1C=CCC=1\")], molecularWeight=(66.1011,'amu')), Species(label=\"C4H7\", molecule=[Molecule(SMILES=\"C=C[CH]C\"), Molecule(SMILES=\"[CH2]C=CC\")], molecularWeight=(55.0984,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.20054, 'd13': 2.73647, 'd23': 1.54533}),\n",
       " (Reaction(reactants=[Species(label=\"C5H5-1\", molecule=[Molecule(SMILES=\"[C]1=CCC=C1\"), Molecule(SMILES=\"C1=C[CH]CC=1\")], molecularWeight=(65.0932,'amu')), Species(label=\"C3H4O\", molecule=[Molecule(SMILES=\"CC=C=O\")], molecularWeight=(56.0633,'amu'))], products=[Species(label=\"C5H6-1\", molecule=[Molecule(SMILES=\"C1C=CCC=1\")], molecularWeight=(66.1011,'amu')), Species(label=\"C3H3O\", molecule=[Molecule(SMILES=\"[CH2]C=C=O\"), Molecule(SMILES=\"C=C[C]=O\")], molecularWeight=(55.0553,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.21568, 'd13': 2.72718, 'd23': 1.51387}),\n",
       " (Reaction(reactants=[Species(label=\"C3H6\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"CH2\", molecule=[Molecule(SMILES=\"[CH2]\")], molecularWeight=(14.0266,'amu'))], products=[Species(label=\"CH3-1\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu')), Species(label=\"C3H5\", molecule=[Molecule(SMILES=\"[CH2]C=C\"), Molecule(SMILES=\"[CH2]C=C\")], molecularWeight=(41.0718,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.25295, 'd13': 2.69011, 'd23': 1.43716}),\n",
       " (Reaction(reactants=[Species(label=\"C7H13O-1\", molecule=[Molecule(SMILES=\"[CH2]C(C)C(=O)C(C)C\")], molecularWeight=(113.178,'amu')), Species(label=\"C3H4\", molecule=[Molecule(SMILES=\"C=C=C\")], molecularWeight=(40.0639,'amu'))], products=[Species(label=\"C7H14O-1\", molecule=[Molecule(SMILES=\"CC(C)C(=O)C(C)C\")], molecularWeight=(114.185,'amu')), Species(label=\"C3H3\", molecule=[Molecule(SMILES=\"[CH]=C=C\"), Molecule(SMILES=\"C#C[CH2]\")], molecularWeight=(39.0559,'amu'))], degeneracy=4.0),\n",
       "  {'d12': 1.30783, 'd13': 2.66526, 'd23': 1.36645}),\n",
       " (Reaction(reactants=[Species(label=\"CH3O\", molecule=[Molecule(SMILES=\"[CH2]O\")], molecularWeight=(31.0339,'amu')), Species(label=\"C3H4\", molecule=[Molecule(SMILES=\"C=C=C\")], molecularWeight=(40.0639,'amu'))], products=[Species(label=\"CH4O\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu')), Species(label=\"C3H3\", molecule=[Molecule(SMILES=\"[CH]=C=C\"), Molecule(SMILES=\"C#C[CH2]\")], molecularWeight=(39.0559,'amu'))], degeneracy=4.0),\n",
       "  {'d12': 1.35448, 'd13': 2.64694, 'd23': 1.33566}),\n",
       " (Reaction(reactants=[Species(label=\"C4H7-1\", molecule=[Molecule(SMILES=\"[CH2]CC=C\")], molecularWeight=(55.0984,'amu')), Species(label=\"C3H4-1\", molecule=[Molecule(SMILES=\"C#CC\")], molecularWeight=(40.0639,'amu'))], products=[Species(label=\"C4H8-1\", molecule=[Molecule(SMILES=\"C=CCC\")], molecularWeight=(56.1063,'amu')), Species(label=\"C3H3-2\", molecule=[Molecule(SMILES=\"C#C[CH2]\"), Molecule(SMILES=\"[CH]=C=C\")], molecularWeight=(39.0559,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.30241, 'd13': 2.6941, 'd23': 1.39855}),\n",
       " (Reaction(reactants=[Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu')), Species(label=\"C4H8O3\", molecule=[Molecule(SMILES=\"CC(C)C(=O)OO\")], molecularWeight=(104.105,'amu'))], products=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"C4H7O3\", molecule=[Molecule(SMILES=\"CC(C)C(=O)O[O]\")], molecularWeight=(103.097,'amu'))]),\n",
       "  {'d12': 1.17526, 'd13': 2.10644, 'd23': 0.933968}),\n",
       " (Reaction(reactants=[Species(label=\"C3H8-1\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu')), Species(label=\"C3H7\", molecule=[Molecule(SMILES=\"[CH2]CC\")], molecularWeight=(43.0877,'amu'))], products=[Species(label=\"C3H8\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu')), Species(label=\"C3H7-1\", molecule=[Molecule(SMILES=\"C[CH]C\")], molecularWeight=(43.0877,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.31982, 'd13': 2.69065, 'd23': 1.37102}),\n",
       " (Reaction(reactants=[Species(label=\"C7H14O3-5\", molecule=[Molecule(SMILES=\"CC(C)C(=O)C(C)COO\")], molecularWeight=(146.184,'amu')), Species(label=\"O\", molecule=[Molecule(SMILES=\"[O]\")], molecularWeight=(15.9994,'amu'))], products=[Species(label=\"HO-1\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu')), Species(label=\"C7H13O3-1\", molecule=[Molecule(SMILES=\"CC(C)C(=O)C(C)CO[O]\")], molecularWeight=(145.176,'amu'))]),\n",
       "  {'d12': 1.06311, 'd13': 2.3205, 'd23': 1.32703}),\n",
       " (Reaction(reactants=[Species(label=\"C2O\", molecule=[Molecule(SMILES=\"[C]=C=O\"), Molecule(SMILES=\"[C]#C[O]\")], molecularWeight=(40.0208,'amu')), Species(label=\"C4H4-2\", molecule=[Molecule(SMILES=\"C=C=C=C\")], molecularWeight=(52.0746,'amu'))], products=[Species(label=\"C2HO-1\", molecule=[Molecule(SMILES=\"[CH]=C=O\"), Molecule(SMILES=\"C#C[O]\")], molecularWeight=(41.0287,'amu')), Species(label=\"C4H3-2\", molecule=[Molecule(SMILES=\"[CH]=C=C=C\"), Molecule(SMILES=\"C#C[C]=C\")], molecularWeight=(51.0666,'amu'))], degeneracy=4.0),\n",
       "  {'d12': 1.33539, 'd13': 2.65038, 'd23': 1.32523}),\n",
       " (Reaction(reactants=[Species(label=\"C2O\", molecule=[Molecule(SMILES=\"[C]=C=O\"), Molecule(SMILES=\"[C]#C[O]\")], molecularWeight=(40.0208,'amu')), Species(label=\"C2H6O\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu'))], products=[Species(label=\"C2HO-1\", molecule=[Molecule(SMILES=\"[CH]=C=O\"), Molecule(SMILES=\"C#C[O]\")], molecularWeight=(41.0287,'amu')), Species(label=\"C2H5O\", molecule=[Molecule(SMILES=\"C[CH]O\")], molecularWeight=(45.0605,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.31682, 'd13': 2.65929, 'd23': 1.35739}),\n",
       " (Reaction(reactants=[Species(label=\"C3H5-2\", molecule=[Molecule(SMILES=\"C=[C]C\")], molecularWeight=(41.0718,'amu')), Species(label=\"C5H8-1\", molecule=[Molecule(SMILES=\"C=CCC=C\")], molecularWeight=(68.117,'amu'))], products=[Species(label=\"C3H6-2\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"C5H7-1\", molecule=[Molecule(SMILES=\"C=C[CH]C=C\"), Molecule(SMILES=\"[CH2]C=CC=C\"), Molecule(SMILES=\"[CH2]C=CC=C\")], molecularWeight=(67.1091,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.22668, 'd13': 2.74045, 'd23': 1.5169}),\n",
       " (Reaction(reactants=[Species(label=\"C4H7-1\", molecule=[Molecule(SMILES=\"[CH2]CC=C\")], molecularWeight=(55.0984,'amu')), Species(label=\"C3H3-1\", molecule=[Molecule(SMILES=\"C#C[CH2]\"), Molecule(SMILES=\"[CH]=C=C\")], molecularWeight=(39.0559,'amu'))], products=[Species(label=\"C4H8-1\", molecule=[Molecule(SMILES=\"C=CCC\")], molecularWeight=(56.1063,'amu')), Species(label=\"C3H2\", molecule=[Molecule(SMILES=\"[CH]C#C\"), Molecule(SMILES=\"[CH]=C=[CH]\"), Molecule(SMILES=\"[CH]C#C\")], molecularWeight=(38.048,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.31227, 'd13': 2.65729, 'd23': 1.3528}),\n",
       " (Reaction(reactants=[Species(label=\"C4H7-1\", molecule=[Molecule(SMILES=\"[CH2]CC=C\")], molecularWeight=(55.0984,'amu')), Species(label=\"C3H8-1\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu'))], products=[Species(label=\"C4H8-1\", molecule=[Molecule(SMILES=\"C=CCC\")], molecularWeight=(56.1063,'amu')), Species(label=\"C3H7-1\", molecule=[Molecule(SMILES=\"C[CH]C\")], molecularWeight=(43.0877,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.3144, 'd13': 2.68485, 'd23': 1.3737}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10\", molecule=[Molecule(SMILES=\"CC(C)C\")], molecularWeight=(58.1222,'amu')), Species(label=\"CH2\", molecule=[Molecule(SMILES=\"[CH2]\")], molecularWeight=(14.0266,'amu'))], products=[Species(label=\"CH3-1\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu')), Species(label=\"C4H9\", molecule=[Molecule(SMILES=\"[CH2]C(C)C\")], molecularWeight=(57.1143,'amu'))], degeneracy=9.0),\n",
       "  {'d12': 1.30064, 'd13': 2.66707, 'd23': 1.36853}),\n",
       " (Reaction(reactants=[Species(label=\"C4H5-1\", molecule=[Molecule(SMILES=\"C=[C]C=C\"), Molecule(SMILES=\"[CH2]C=C=C\")], molecularWeight=(53.0825,'amu')), Species(label=\"C2H6\", molecule=[Molecule(SMILES=\"CC\")], molecularWeight=(30.069,'amu'))], products=[Species(label=\"C4H6-1\", molecule=[Molecule(SMILES=\"C=CC=C\")], molecularWeight=(54.0904,'amu')), Species(label=\"C2H5\", molecule=[Molecule(SMILES=\"C[CH2]\")], molecularWeight=(29.0611,'amu'))], degeneracy=6.0),\n",
       "  {'d12': 1.33514, 'd13': 2.67222, 'd23': 1.33881}),\n",
       " (Reaction(reactants=[Species(label=\"C5H6\", molecule=[Molecule(SMILES=\"C1C=CCC=1\")], molecularWeight=(66.1011,'amu')), Species(label=\"C4H5\", molecule=[Molecule(SMILES=\"[CH]=CC=C\")], molecularWeight=(53.0825,'amu'))], products=[Species(label=\"C4H6\", molecule=[Molecule(SMILES=\"C=CC=C\")], molecularWeight=(54.0904,'amu')), Species(label=\"C5H5\", molecule=[Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\")], molecularWeight=(65.0932,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.21437, 'd13': 2.7376, 'd23': 1.53766}),\n",
       " (Reaction(reactants=[Species(label=\"C7H14O-1\", molecule=[Molecule(SMILES=\"CC(C)C(=O)C(C)C\")], molecularWeight=(114.185,'amu')), Species(label=\"C3H3-3\", molecule=[Molecule(SMILES=\"[CH]=C=C\"), Molecule(SMILES=\"C#C[CH2]\")], molecularWeight=(39.0559,'amu'))], products=[Species(label=\"C3H4\", molecule=[Molecule(SMILES=\"C=C=C\")], molecularWeight=(40.0639,'amu')), Species(label=\"C7H13O\", molecule=[Molecule(SMILES=\"C[C](C)C(=O)C(C)C\"), Molecule(SMILES=\"CC(C)=C([O])C(C)C\")], molecularWeight=(113.178,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.28997, 'd13': 2.67993, 'd23': 1.39458}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8\", molecule=[Molecule(SMILES=\"C=CCC\")], molecularWeight=(56.1063,'amu')), Species(label=\"C2H5O-1\", molecule=[Molecule(SMILES=\"[CH2]CO\")], molecularWeight=(45.0605,'amu'))], products=[Species(label=\"C2H6O-1\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C4H7-1\", molecule=[Molecule(SMILES=\"[CH2]CC=C\")], molecularWeight=(55.0984,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.33993, 'd13': 2.68325, 'd23': 1.34623}),\n",
       " (Reaction(reactants=[Species(label=\"C2H5O-1\", molecule=[Molecule(SMILES=\"[CH2]CO\")], molecularWeight=(45.0605,'amu')), Species(label=\"C6H8\", molecule=[Molecule(SMILES=\"C=C1C=CCC1\")], molecularWeight=(80.1277,'amu'))], products=[Species(label=\"C2H6O-1\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C6H7-1\", molecule=[Molecule(SMILES=\"C=C1[CH]CC=C1\"), Molecule(SMILES=\"[CH2]C1C=CCC=1\")], molecularWeight=(79.1198,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.26231, 'd13': 2.69766, 'd23': 1.4453}),\n",
       " (Reaction(reactants=[Species(label=\"C2H6O\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C3H5-2\", molecule=[Molecule(SMILES=\"C=[C]C\")], molecularWeight=(41.0718,'amu'))], products=[Species(label=\"C3H6-2\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"C2H5O-1\", molecule=[Molecule(SMILES=\"[CH2]CO\")], molecularWeight=(45.0605,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.31549, 'd13': 2.67588, 'd23': 1.36225}),\n",
       " (Reaction(reactants=[Species(label=\"C4H5\", molecule=[Molecule(SMILES=\"[CH]=CC=C\")], molecularWeight=(53.0825,'amu')), Species(label=\"C2H6O\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu'))], products=[Species(label=\"C4H6\", molecule=[Molecule(SMILES=\"C=CC=C\")], molecularWeight=(54.0904,'amu')), Species(label=\"C2H5O\", molecule=[Molecule(SMILES=\"C[CH]O\")], molecularWeight=(45.0605,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.24174, 'd13': 2.70502, 'd23': 1.48068}),\n",
       " (Reaction(reactants=[Species(label=\"C7H14O3-2\", molecule=[Molecule(SMILES=\"CC(C)C(=O)C(C)(C)OO\")], molecularWeight=(146.184,'amu')), Species(label=\"C3H5\", molecule=[Molecule(SMILES=\"[CH2]C=C\"), Molecule(SMILES=\"[CH2]C=C\")], molecularWeight=(41.0718,'amu'))], products=[Species(label=\"C3H6\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"C7H13O3-4\", molecule=[Molecule(SMILES=\"CC(C)C(=O)C(C)(C)O[O]\")], molecularWeight=(145.176,'amu'))]),\n",
       "  {'d12': 1.24523, 'd13': 2.53143, 'd23': 1.28905}),\n",
       " (Reaction(reactants=[Species(label=\"CH3O\", molecule=[Molecule(SMILES=\"[CH2]O\")], molecularWeight=(31.0339,'amu')), Species(label=\"C5H8\", molecule=[Molecule(SMILES=\"C=CC=CC\")], molecularWeight=(68.117,'amu'))], products=[Species(label=\"CH4O\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu')), Species(label=\"C5H7\", molecule=[Molecule(SMILES=\"[CH2]C=CC=C\"), Molecule(SMILES=\"C=C[CH]C=C\"), Molecule(SMILES=\"[CH2]C=CC=C\")], molecularWeight=(67.1091,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.30583, 'd13': 2.68, 'd23': 1.41848}),\n",
       " (Reaction(reactants=[Species(label=\"C5H6\", molecule=[Molecule(SMILES=\"C1C=CCC=1\")], molecularWeight=(66.1011,'amu')), Species(label=\"C4H3\", molecule=[Molecule(SMILES=\"[CH]=CC#C\")], molecularWeight=(51.0666,'amu'))], products=[Species(label=\"C4H4\", molecule=[Molecule(SMILES=\"C#CC=C\")], molecularWeight=(52.0746,'amu')), Species(label=\"C5H5-1\", molecule=[Molecule(SMILES=\"[C]1=CCC=C1\"), Molecule(SMILES=\"C1=C[CH]CC=1\")], molecularWeight=(65.0932,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.33942, 'd13': 2.63237, 'd23': 1.3049}),\n",
       " (Reaction(reactants=[Species(label=\"C7H13O-1\", molecule=[Molecule(SMILES=\"[CH2]C(C)C(=O)C(C)C\")], molecularWeight=(113.178,'amu')), Species(label=\"C3H6\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu'))], products=[Species(label=\"C7H14O-1\", molecule=[Molecule(SMILES=\"CC(C)C(=O)C(C)C\")], molecularWeight=(114.185,'amu')), Species(label=\"C3H5\", molecule=[Molecule(SMILES=\"[CH2]C=C\"), Molecule(SMILES=\"[CH2]C=C\")], molecularWeight=(41.0718,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.28705, 'd13': 2.70273, 'd23': 1.41911}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8\", molecule=[Molecule(SMILES=\"C=CCC\")], molecularWeight=(56.1063,'amu')), Species(label=\"C2O\", molecule=[Molecule(SMILES=\"[C]=C=O\"), Molecule(SMILES=\"[C]#C[O]\")], molecularWeight=(40.0208,'amu'))], products=[Species(label=\"C2HO-1\", molecule=[Molecule(SMILES=\"[CH]=C=O\"), Molecule(SMILES=\"C#C[O]\")], molecularWeight=(41.0287,'amu')), Species(label=\"C4H7\", molecule=[Molecule(SMILES=\"C=C[CH]C\"), Molecule(SMILES=\"[CH2]C=CC\")], molecularWeight=(55.0984,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.2934, 'd13': 2.67343, 'd23': 1.38322}),\n",
       " (Reaction(reactants=[Species(label=\"C4H4-1\", molecule=[Molecule(SMILES=\"C#CC=C\")], molecularWeight=(52.0746,'amu')), Species(label=\"O\", molecule=[Molecule(SMILES=\"[O]\")], molecularWeight=(15.9994,'amu'))], products=[Species(label=\"HO-1\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu')), Species(label=\"C4H3-1\", molecule=[Molecule(SMILES=\"C#C[C]=C\"), Molecule(SMILES=\"[CH]=C=C=C\")], molecularWeight=(51.0666,'amu'))]),\n",
       "  {'d12': 1.27336, 'd13': 2.48545, 'd23': 1.22055}),\n",
       " (Reaction(reactants=[Species(label=\"C2O\", molecule=[Molecule(SMILES=\"[C]=C=O\"), Molecule(SMILES=\"[C]#C[O]\")], molecularWeight=(40.0208,'amu')), Species(label=\"C6H8-3\", molecule=[Molecule(SMILES=\"C1C=CCCC=1\")], molecularWeight=(80.1277,'amu'))], products=[Species(label=\"C2HO-1\", molecule=[Molecule(SMILES=\"[CH]=C=O\"), Molecule(SMILES=\"C#C[O]\")], molecularWeight=(41.0287,'amu')), Species(label=\"C6H7-3\", molecule=[Molecule(SMILES=\"[CH]1C=CC=CC1\"), Molecule(SMILES=\"[CH]1C=CCC=C1\"), Molecule(SMILES=\"[CH]1C=CC=CC1\")], molecularWeight=(79.1198,'amu'))], degeneracy=4.0),\n",
       "  {'d12': 1.27451, 'd13': 2.69334, 'd23': 1.43806}),\n",
       " (Reaction(reactants=[Species(label=\"C4H6O\", molecule=[Molecule(SMILES=\"CC(C)=C=O\")], molecularWeight=(70.0898,'amu')), Species(label=\"C2H5\", molecule=[Molecule(SMILES=\"C[CH2]\")], molecularWeight=(29.0611,'amu'))], products=[Species(label=\"C2H6\", molecule=[Molecule(SMILES=\"CC\")], molecularWeight=(30.069,'amu')), Species(label=\"C4H5O\", molecule=[Molecule(SMILES=\"[CH2]C(C)=C=O\"), Molecule(SMILES=\"C=C(C)[C]=O\")], molecularWeight=(69.0819,'amu'))], degeneracy=6.0),\n",
       "  {'d12': 1.29624, 'd13': 2.7028, 'd23': 1.41609}),\n",
       " (Reaction(reactants=[Species(label=\"C5H6\", molecule=[Molecule(SMILES=\"C1C=CCC=1\")], molecularWeight=(66.1011,'amu')), Species(label=\"CH3O\", molecule=[Molecule(SMILES=\"[CH2]O\")], molecularWeight=(31.0339,'amu'))], products=[Species(label=\"CH4O\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu')), Species(label=\"C5H5\", molecule=[Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\")], molecularWeight=(65.0932,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.27671, 'd13': 2.7273, 'd23': 1.46189}),\n",
       " (Reaction(reactants=[Species(label=\"C2O\", molecule=[Molecule(SMILES=\"[C]=C=O\"), Molecule(SMILES=\"[C]#C[O]\")], molecularWeight=(40.0208,'amu')), Species(label=\"C4H6O3\", molecule=[Molecule(SMILES=\"C=C(C)C(=O)OO\")], molecularWeight=(102.089,'amu'))], products=[Species(label=\"C2HO-1\", molecule=[Molecule(SMILES=\"[CH]=C=O\"), Molecule(SMILES=\"C#C[O]\")], molecularWeight=(41.0287,'amu')), Species(label=\"C4H5O3\", molecule=[Molecule(SMILES=\"C=C(C)C(=O)O[O]\")], molecularWeight=(101.081,'amu'))]),\n",
       "  {'d12': 1.29547, 'd13': 2.44288, 'd23': 1.22556}),\n",
       " (Reaction(reactants=[Species(label=\"C6H8\", molecule=[Molecule(SMILES=\"C=C1C=CCC1\")], molecularWeight=(80.1277,'amu')), Species(label=\"C4H3\", molecule=[Molecule(SMILES=\"[CH]=CC#C\")], molecularWeight=(51.0666,'amu'))], products=[Species(label=\"C4H4\", molecule=[Molecule(SMILES=\"C#CC=C\")], molecularWeight=(52.0746,'amu')), Species(label=\"C6H7\", molecule=[Molecule(SMILES=\"C=C1C=C[CH]C1\"), Molecule(SMILES=\"C=C1[CH]C=CC1\"), Molecule(SMILES=\"[CH2]C1=CC=CC1\")], molecularWeight=(79.1198,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.19794, 'd13': 2.75226, 'd23': 1.55714}),\n",
       " (Reaction(reactants=[Species(label=\"C2H5O-2\", molecule=[Molecule(SMILES=\"CC[O]\")], molecularWeight=(45.0605,'amu')), Species(label=\"C3H3-1\", molecule=[Molecule(SMILES=\"C#C[CH2]\"), Molecule(SMILES=\"[CH]=C=C\")], molecularWeight=(39.0559,'amu'))], products=[Species(label=\"C2H6O-2\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C3H2\", molecule=[Molecule(SMILES=\"[CH]C#C\"), Molecule(SMILES=\"[CH]=C=[CH]\"), Molecule(SMILES=\"[CH]C#C\")], molecularWeight=(38.048,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.23187, 'd13': 2.48503, 'd23': 1.26673}),\n",
       " (Reaction(reactants=[Species(label=\"C2H6O\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C3H5-1\", molecule=[Molecule(SMILES=\"[CH]=CC\")], molecularWeight=(41.0718,'amu'))], products=[Species(label=\"C3H6-1\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"C2H5O\", molecule=[Molecule(SMILES=\"C[CH]O\")], molecularWeight=(45.0605,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.25163, 'd13': 2.69261, 'd23': 1.46878}),\n",
       " (Reaction(reactants=[Species(label=\"C5H5-1\", molecule=[Molecule(SMILES=\"[C]1=CCC=C1\"), Molecule(SMILES=\"C1=C[CH]CC=1\")], molecularWeight=(65.0932,'amu')), Species(label=\"C3H4O-1\", molecule=[Molecule(SMILES=\"C=CC=O\")], molecularWeight=(56.0633,'amu'))], products=[Species(label=\"C5H6-1\", molecule=[Molecule(SMILES=\"C1C=CCC=1\")], molecularWeight=(66.1011,'amu')), Species(label=\"C3H3O-1\", molecule=[Molecule(SMILES=\"C=C[C]=O\"), Molecule(SMILES=\"[CH2]C=C=O\")], molecularWeight=(55.0553,'amu'))]),\n",
       "  {'d12': 1.21228, 'd13': 2.77185, 'd23': 1.56487}),\n",
       " (Reaction(reactants=[Species(label=\"C5H6\", molecule=[Molecule(SMILES=\"C1C=CCC=1\")], molecularWeight=(66.1011,'amu')), Species(label=\"C2H5O-1\", molecule=[Molecule(SMILES=\"[CH2]CO\")], molecularWeight=(45.0605,'amu'))], products=[Species(label=\"C2H6O-1\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C5H5-1\", molecule=[Molecule(SMILES=\"[C]1=CCC=C1\"), Molecule(SMILES=\"C1=C[CH]CC=1\")], molecularWeight=(65.0932,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.43422, 'd13': 2.67314, 'd23': 1.25801}),\n",
       " (Reaction(reactants=[Species(label=\"C2HO\", molecule=[Molecule(SMILES=\"[CH]=C=O\"), Molecule(SMILES=\"C#C[O]\")], molecularWeight=(41.0287,'amu')), Species(label=\"C5H8\", molecule=[Molecule(SMILES=\"C=CC=CC\")], molecularWeight=(68.117,'amu'))], products=[Species(label=\"C2H2O\", molecule=[Molecule(SMILES=\"C=C=O\")], molecularWeight=(42.0367,'amu')), Species(label=\"C5H7\", molecule=[Molecule(SMILES=\"[CH2]C=CC=C\"), Molecule(SMILES=\"C=C[CH]C=C\"), Molecule(SMILES=\"[CH2]C=CC=C\")], molecularWeight=(67.1091,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.20374, 'd13': 2.69602, 'd23': 1.50184}),\n",
       " (Reaction(reactants=[Species(label=\"H2O2\", molecule=[Molecule(SMILES=\"OO\")], molecularWeight=(34.0147,'amu')), Species(label=\"C3H3-2\", molecule=[Molecule(SMILES=\"C#C[CH2]\"), Molecule(SMILES=\"[CH]=C=C\")], molecularWeight=(39.0559,'amu'))], products=[Species(label=\"C3H4-1\", molecule=[Molecule(SMILES=\"C#CC\")], molecularWeight=(40.0639,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.19369, 'd13': 2.5118, 'd23': 1.33001}),\n",
       " (Reaction(reactants=[Species(label=\"C3H5-1\", molecule=[Molecule(SMILES=\"[CH]=CC\")], molecularWeight=(41.0718,'amu')), Species(label=\"C3H8-1\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu'))], products=[Species(label=\"C3H6-1\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"C3H7-1\", molecule=[Molecule(SMILES=\"C[CH]C\")], molecularWeight=(43.0877,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.25402, 'd13': 2.68374, 'd23': 1.43673}),\n",
       " (Reaction(reactants=[Species(label=\"C5H6\", molecule=[Molecule(SMILES=\"C1C=CCC=1\")], molecularWeight=(66.1011,'amu')), Species(label=\"C3H3-3\", molecule=[Molecule(SMILES=\"[CH]=C=C\"), Molecule(SMILES=\"C#C[CH2]\")], molecularWeight=(39.0559,'amu'))], products=[Species(label=\"C3H4\", molecule=[Molecule(SMILES=\"C=C=C\")], molecularWeight=(40.0639,'amu')), Species(label=\"C5H5\", molecule=[Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\"), Molecule(SMILES=\"[CH]1C=CC=C1\")], molecularWeight=(65.0932,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.28818, 'd13': 2.71621, 'd23': 1.43215}),\n",
       " (Reaction(reactants=[Species(label=\"C3H7\", molecule=[Molecule(SMILES=\"[CH2]CC\")], molecularWeight=(43.0877,'amu')), Species(label=\"C5H8-1\", molecule=[Molecule(SMILES=\"C=CCC=C\")], molecularWeight=(68.117,'amu'))], products=[Species(label=\"C3H8\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu')), Species(label=\"C5H7-1\", molecule=[Molecule(SMILES=\"C=C[CH]C=C\"), Molecule(SMILES=\"[CH2]C=CC=C\"), Molecule(SMILES=\"[CH2]C=CC=C\")], molecularWeight=(67.1091,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.24145, 'd13': 2.74478, 'd23': 1.50625}),\n",
       " (Reaction(reactants=[Species(label=\"C3H3O\", molecule=[Molecule(SMILES=\"[CH2]C=C=O\"), Molecule(SMILES=\"C=C[C]=O\")], molecularWeight=(55.0553,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"C3H4O\", molecule=[Molecule(SMILES=\"CC=C=O\")], molecularWeight=(56.0633,'amu')), Species(label=\"O2\", molecule=[Molecule(SMILES=\"[O][O]\")], molecularWeight=(31.9988,'amu'))]),\n",
       "  {'d12': 1.12756, 'd13': 2.58337, 'd23': 1.47776}),\n",
       " (Reaction(reactants=[Species(label=\"C2HO\", molecule=[Molecule(SMILES=\"[CH]=C=O\"), Molecule(SMILES=\"C#C[O]\")], molecularWeight=(41.0287,'amu')), Species(label=\"C2H6\", molecule=[Molecule(SMILES=\"CC\")], molecularWeight=(30.069,'amu'))], products=[Species(label=\"C2H2O\", molecule=[Molecule(SMILES=\"C=C=O\")], molecularWeight=(42.0367,'amu')), Species(label=\"C2H5\", molecule=[Molecule(SMILES=\"C[CH2]\")], molecularWeight=(29.0611,'amu'))], degeneracy=6.0),\n",
       "  {'d12': 1.26738, 'd13': 2.62923, 'd23': 1.36841}),\n",
       " (Reaction(reactants=[Species(label=\"C7H14O-1\", molecule=[Molecule(SMILES=\"CC(C)C(=O)C(C)C\")], molecularWeight=(114.185,'amu')), Species(label=\"O\", molecule=[Molecule(SMILES=\"[O]\")], molecularWeight=(15.9994,'amu'))], products=[Species(label=\"HO-1\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu')), Species(label=\"C7H13O\", molecule=[Molecule(SMILES=\"C[C](C)C(=O)C(C)C\"), Molecule(SMILES=\"CC(C)=C([O])C(C)C\")], molecularWeight=(113.178,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.25832, 'd13': 2.50711, 'd23': 1.24903}),\n",
       " (Reaction(reactants=[Species(label=\"C3H4O\", molecule=[Molecule(SMILES=\"CC=C=O\")], molecularWeight=(56.0633,'amu')), Species(label=\"C2H5O-1\", molecule=[Molecule(SMILES=\"[CH2]CO\")], molecularWeight=(45.0605,'amu'))], products=[Species(label=\"C2H6O-1\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C3H3O\", molecule=[Molecule(SMILES=\"[CH2]C=C=O\"), Molecule(SMILES=\"C=C[C]=O\")], molecularWeight=(55.0553,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.27855, 'd13': 2.69884, 'd23': 1.43642}),\n",
       " (Reaction(reactants=[Species(label=\"C6H8\", molecule=[Molecule(SMILES=\"C=C1C=CCC1\")], molecularWeight=(80.1277,'amu')), Species(label=\"C3H3O-1\", molecule=[Molecule(SMILES=\"C=C[C]=O\"), Molecule(SMILES=\"[CH2]C=C=O\")], molecularWeight=(55.0553,'amu'))], products=[Species(label=\"C3H4O-1\", molecule=[Molecule(SMILES=\"C=CC=O\")], molecularWeight=(56.0633,'amu')), Species(label=\"C6H7\", molecule=[Molecule(SMILES=\"C=C1C=C[CH]C1\"), Molecule(SMILES=\"C=C1[CH]C=CC1\"), Molecule(SMILES=\"[CH2]C1=CC=CC1\")], molecularWeight=(79.1198,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.32693, 'd13': 2.72644, 'd23': 1.40764}),\n",
       " (Reaction(reactants=[Species(label=\"C2H5O-1\", molecule=[Molecule(SMILES=\"[CH2]CO\")], molecularWeight=(45.0605,'amu')), Species(label=\"C4H8O3\", molecule=[Molecule(SMILES=\"CC(C)C(=O)OO\")], molecularWeight=(104.105,'amu'))], products=[Species(label=\"C2H6O-1\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C4H7O3\", molecule=[Molecule(SMILES=\"CC(C)C(=O)O[O]\")], molecularWeight=(103.097,'amu'))]),\n",
       "  {'d12': 1.21026, 'd13': 2.49975, 'd23': 1.30339}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8\", molecule=[Molecule(SMILES=\"C=CCC\")], molecularWeight=(56.1063,'amu')), Species(label=\"CH3O\", molecule=[Molecule(SMILES=\"[CH2]O\")], molecularWeight=(31.0339,'amu'))], products=[Species(label=\"CH4O\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu')), Species(label=\"C4H7\", molecule=[Molecule(SMILES=\"C=C[CH]C\"), Molecule(SMILES=\"[CH2]C=CC\")], molecularWeight=(55.0984,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.3051, 'd13': 2.69432, 'd23': 1.40875}),\n",
       " (Reaction(reactants=[Species(label=\"C3H5O\", molecule=[Molecule(SMILES=\"[CH2]C(C)=O\"), Molecule(SMILES=\"C=C(C)[O]\")], molecularWeight=(57.0712,'amu')), Species(label=\"H2O2\", molecule=[Molecule(SMILES=\"OO\")], molecularWeight=(34.0147,'amu'))], products=[Species(label=\"C3H6O\", molecule=[Molecule(SMILES=\"CC(C)=O\")], molecularWeight=(58.0791,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.18004, 'd13': 2.50468, 'd23': 1.33384}),\n",
       " (Reaction(reactants=[Species(label=\"C2H5O-2\", molecule=[Molecule(SMILES=\"CC[O]\")], molecularWeight=(45.0605,'amu')), Species(label=\"C2H6\", molecule=[Molecule(SMILES=\"CC\")], molecularWeight=(30.069,'amu'))], products=[Species(label=\"C2H6O-2\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C2H5\", molecule=[Molecule(SMILES=\"C[CH2]\")], molecularWeight=(29.0611,'amu'))], degeneracy=6.0),\n",
       "  {'d12': 1.23808, 'd13': 2.50752, 'd23': 1.27554}),\n",
       " (Reaction(reactants=[Species(label=\"C6H5\", molecule=[Molecule(SMILES=\"[c]1ccccc1\")], molecularWeight=(77.1039,'amu')), Species(label=\"C4H4-1\", molecule=[Molecule(SMILES=\"C#CC=C\")], molecularWeight=(52.0746,'amu'))], products=[Species(label=\"C6H6\", molecule=[Molecule(SMILES=\"c1ccccc1\")], molecularWeight=(78.1118,'amu')), Species(label=\"C4H3-1\", molecule=[Molecule(SMILES=\"C#C[C]=C\"), Molecule(SMILES=\"[CH]=C=C=C\")], molecularWeight=(51.0666,'amu'))]),\n",
       "  {'d12': 1.25933, 'd13': 2.66027, 'd23': 1.40789}),\n",
       " (Reaction(reactants=[Species(label=\"C6H12O\", molecule=[Molecule(SMILES=\"CCC(=O)C(C)C\")], molecularWeight=(100.159,'amu')), Species(label=\"C2H3\", molecule=[Molecule(SMILES=\"[CH]=C\")], molecularWeight=(27.0452,'amu'))], products=[Species(label=\"C2H4\", molecule=[Molecule(SMILES=\"C=C\")], molecularWeight=(28.0532,'amu')), Species(label=\"C6H11O\", molecule=[Molecule(SMILES=\"C[CH]C(=O)C(C)C\"), Molecule(SMILES=\"CC=C([O])C(C)C\")], molecularWeight=(99.1509,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.23336, 'd13': 2.70964, 'd23': 1.48512}),\n",
       " (Reaction(reactants=[Species(label=\"C4H6-1\", molecule=[Molecule(SMILES=\"C=CC=C\")], molecularWeight=(54.0904,'amu')), Species(label=\"C2H\", molecule=[Molecule(SMILES=\"[C]#C\")], molecularWeight=(25.0293,'amu'))], products=[Species(label=\"C2H2\", molecule=[Molecule(SMILES=\"C#C\")], molecularWeight=(26.0373,'amu')), Species(label=\"C4H5\", molecule=[Molecule(SMILES=\"[CH]=CC=C\")], molecularWeight=(53.0825,'amu'))], degeneracy=4.0),\n",
       "  {'d12': 1.14543, 'd13': 2.74504, 'd23': 1.60344}),\n",
       " (Reaction(reactants=[Species(label=\"C2H4O\", molecule=[Molecule(SMILES=\"CC=O\")], molecularWeight=(44.0526,'amu')), Species(label=\"C4H3-2\", molecule=[Molecule(SMILES=\"[CH]=C=C=C\"), Molecule(SMILES=\"C#C[C]=C\")], molecularWeight=(51.0666,'amu'))], products=[Species(label=\"C4H4-2\", molecule=[Molecule(SMILES=\"C=C=C=C\")], molecularWeight=(52.0746,'amu')), Species(label=\"C2H3O-1\", molecule=[Molecule(SMILES=\"C[C]=O\")], molecularWeight=(43.0446,'amu'))]),\n",
       "  {'d12': 1.29821, 'd13': 2.71699, 'd23': 1.43014}),\n",
       " (Reaction(reactants=[Species(label=\"C2O\", molecule=[Molecule(SMILES=\"[C]=C=O\"), Molecule(SMILES=\"[C]#C[O]\")], molecularWeight=(40.0208,'amu')), Species(label=\"CH4O\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu'))], products=[Species(label=\"C2HO-1\", molecule=[Molecule(SMILES=\"[CH]=C=O\"), Molecule(SMILES=\"C#C[O]\")], molecularWeight=(41.0287,'amu')), Species(label=\"CH3O\", molecule=[Molecule(SMILES=\"[CH2]O\")], molecularWeight=(31.0339,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.33986, 'd13': 2.66562, 'd23': 1.33683}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10\", molecule=[Molecule(SMILES=\"CC(C)C\")], molecularWeight=(58.1222,'amu')), Species(label=\"C2H\", molecule=[Molecule(SMILES=\"[C]#C\")], molecularWeight=(25.0293,'amu'))], products=[Species(label=\"C2H2\", molecule=[Molecule(SMILES=\"C#C\")], molecularWeight=(26.0373,'amu')), Species(label=\"C4H9\", molecule=[Molecule(SMILES=\"[CH2]C(C)C\")], molecularWeight=(57.1143,'amu'))], degeneracy=9.0),\n",
       "  {'d12': 1.12575, 'd13': 2.85671, 'd23': 1.77057}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10\", molecule=[Molecule(SMILES=\"CC(C)C\")], molecularWeight=(58.1222,'amu')), Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'))], products=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"C4H9\", molecule=[Molecule(SMILES=\"[CH2]C(C)C\")], molecularWeight=(57.1143,'amu'))], degeneracy=9.0),\n",
       "  {'d12': 1.36224, 'd13': 2.2802, 'd23': 0.920142}),\n",
       " (Reaction(reactants=[Species(label=\"C5H5-1\", molecule=[Molecule(SMILES=\"[C]1=CCC=C1\"), Molecule(SMILES=\"C1=C[CH]CC=1\")], molecularWeight=(65.0932,'amu')), Species(label=\"C3H3-1\", molecule=[Molecule(SMILES=\"C#C[CH2]\"), Molecule(SMILES=\"[CH]=C=C\")], molecularWeight=(39.0559,'amu'))], products=[Species(label=\"C5H6-1\", molecule=[Molecule(SMILES=\"C1C=CCC=1\")], molecularWeight=(66.1011,'amu')), Species(label=\"C3H2\", molecule=[Molecule(SMILES=\"[CH]C#C\"), Molecule(SMILES=\"[CH]=C=[CH]\"), Molecule(SMILES=\"[CH]C#C\")], molecularWeight=(38.048,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.22321, 'd13': 2.67029, 'd23': 1.45619}),\n",
       " (Reaction(reactants=[Species(label=\"C4H6O\", molecule=[Molecule(SMILES=\"CC(C)=C=O\")], molecularWeight=(70.0898,'amu')), Species(label=\"C2H5O\", molecule=[Molecule(SMILES=\"C[CH]O\")], molecularWeight=(45.0605,'amu'))], products=[Species(label=\"C2H6O\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C4H5O\", molecule=[Molecule(SMILES=\"[CH2]C(C)=C=O\"), Molecule(SMILES=\"C=C(C)[C]=O\")], molecularWeight=(69.0819,'amu'))], degeneracy=6.0),\n",
       "  {'d12': 1.35348, 'd13': 2.68208, 'd23': 1.36598}),\n",
       " (Reaction(reactants=[Species(label=\"CH2O\", molecule=[Molecule(SMILES=\"C=O\")], molecularWeight=(30.026,'amu')), Species(label=\"C3H5\", molecule=[Molecule(SMILES=\"[CH2]C=C\"), Molecule(SMILES=\"[CH2]C=C\")], molecularWeight=(41.0718,'amu'))], products=[Species(label=\"C3H6\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"CHO\", molecule=[Molecule(SMILES=\"[CH]=O\")], molecularWeight=(29.018,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.36139, 'd13': 2.73144, 'd23': 1.37055}),\n",
       " (Reaction(reactants=[Species(label=\"C6H8\", molecule=[Molecule(SMILES=\"C=C1C=CCC1\")], molecularWeight=(80.1277,'amu')), Species(label=\"C7H13O\", molecule=[Molecule(SMILES=\"C[C](C)C(=O)C(C)C\"), Molecule(SMILES=\"CC(C)=C([O])C(C)C\")], molecularWeight=(113.178,'amu'))], products=[Species(label=\"C7H14O\", molecule=[Molecule(SMILES=\"CC(C)C(=O)C(C)C\")], molecularWeight=(114.185,'amu')), Species(label=\"C6H7\", molecule=[Molecule(SMILES=\"C=C1C=C[CH]C1\"), Molecule(SMILES=\"C=C1[CH]C=CC1\"), Molecule(SMILES=\"[CH2]C1=CC=CC1\")], molecularWeight=(79.1198,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.33507, 'd13': 2.68418, 'd23': 1.37294}),\n",
       " (Reaction(reactants=[Species(label=\"C2O\", molecule=[Molecule(SMILES=\"[C]=C=O\"), Molecule(SMILES=\"[C]#C[O]\")], molecularWeight=(40.0208,'amu')), Species(label=\"C4H8O3\", molecule=[Molecule(SMILES=\"CC(C)C(=O)OO\")], molecularWeight=(104.105,'amu'))], products=[Species(label=\"C2HO-1\", molecule=[Molecule(SMILES=\"[CH]=C=O\"), Molecule(SMILES=\"C#C[O]\")], molecularWeight=(41.0287,'amu')), Species(label=\"C4H7O3\", molecule=[Molecule(SMILES=\"CC(C)C(=O)O[O]\")], molecularWeight=(103.097,'amu'))]),\n",
       "  {'d12': 1.29824, 'd13': 2.44224, 'd23': 1.22384}),\n",
       " (Reaction(reactants=[Species(label=\"C4H9\", molecule=[Molecule(SMILES=\"[CH2]C(C)C\")], molecularWeight=(57.1143,'amu')), Species(label=\"C3H4O-1\", molecule=[Molecule(SMILES=\"C=CC=O\")], molecularWeight=(56.0633,'amu'))], products=[Species(label=\"C4H10\", molecule=[Molecule(SMILES=\"CC(C)C\")], molecularWeight=(58.1222,'amu')), Species(label=\"C3H3O-1\", molecule=[Molecule(SMILES=\"C=C[C]=O\"), Molecule(SMILES=\"[CH2]C=C=O\")], molecularWeight=(55.0553,'amu'))]),\n",
       "  {'d12': 1.29628, 'd13': 2.72409, 'd23': 1.44175}),\n",
       " (Reaction(reactants=[Species(label=\"CH2O\", molecule=[Molecule(SMILES=\"C=O\")], molecularWeight=(30.026,'amu')), Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'))], products=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"CHO\", molecule=[Molecule(SMILES=\"[CH]=O\")], molecularWeight=(29.018,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.26516, 'd13': 2.33001, 'd23': 1.06488}),\n",
       " (Reaction(reactants=[Species(label=\"C4H6-1\", molecule=[Molecule(SMILES=\"C=CC=C\")], molecularWeight=(54.0904,'amu')), Species(label=\"CH3\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu'))], products=[Species(label=\"CH4\", molecule=[Molecule(SMILES=\"C\")], molecularWeight=(16.0425,'amu')), Species(label=\"C4H5-1\", molecule=[Molecule(SMILES=\"C=[C]C=C\"), Molecule(SMILES=\"[CH2]C=C=C\")], molecularWeight=(53.0825,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.31088, 'd13': 2.67032, 'd23': 1.36145}),\n",
       " (Reaction(reactants=[Species(label=\"CH2O\", molecule=[Molecule(SMILES=\"C=O\")], molecularWeight=(30.026,'amu')), Species(label=\"HO\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu'))], products=[Species(label=\"H2O\", molecule=[Molecule(SMILES=\"O\")], molecularWeight=(18.0153,'amu')), Species(label=\"CHO\", molecule=[Molecule(SMILES=\"[CH]=O\")], molecularWeight=(29.018,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.14261, 'd13': 2.69644, 'd23': 1.5699}),\n",
       " (Reaction(reactants=[Species(label=\"C3H4O-1\", molecule=[Molecule(SMILES=\"C=CC=O\")], molecularWeight=(56.0633,'amu')), Species(label=\"CH2\", molecule=[Molecule(SMILES=\"[CH2]\")], molecularWeight=(14.0266,'amu'))], products=[Species(label=\"CH3-1\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu')), Species(label=\"C3H3O-1\", molecule=[Molecule(SMILES=\"C=C[C]=O\"), Molecule(SMILES=\"[CH2]C=C=O\")], molecularWeight=(55.0553,'amu'))]),\n",
       "  {'d12': 1.2591, 'd13': 2.73884, 'd23': 1.48009}),\n",
       " (Reaction(reactants=[Species(label=\"C6H8\", molecule=[Molecule(SMILES=\"C=C1C=CCC1\")], molecularWeight=(80.1277,'amu')), Species(label=\"CH3\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu'))], products=[Species(label=\"CH4\", molecule=[Molecule(SMILES=\"C\")], molecularWeight=(16.0425,'amu')), Species(label=\"C6H7-1\", molecule=[Molecule(SMILES=\"C=C1[CH]CC=C1\"), Molecule(SMILES=\"[CH2]C1C=CCC=1\")], molecularWeight=(79.1198,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.24498, 'd13': 2.70693, 'd23': 1.46572}),\n",
       " (Reaction(reactants=[Species(label=\"C4H9\", molecule=[Molecule(SMILES=\"[CH2]C(C)C\")], molecularWeight=(57.1143,'amu')), Species(label=\"C2H6\", molecule=[Molecule(SMILES=\"CC\")], molecularWeight=(30.069,'amu'))], products=[Species(label=\"C4H10\", molecule=[Molecule(SMILES=\"CC(C)C\")], molecularWeight=(58.1222,'amu')), Species(label=\"C2H5\", molecule=[Molecule(SMILES=\"C[CH2]\")], molecularWeight=(29.0611,'amu'))], degeneracy=6.0),\n",
       "  {'d12': 1.34613, 'd13': 2.69062, 'd23': 1.34864}),\n",
       " (Reaction(reactants=[Species(label=\"C6H12O\", molecule=[Molecule(SMILES=\"CCC(=O)C(C)C\")], molecularWeight=(100.159,'amu')), Species(label=\"C2H5O-1\", molecule=[Molecule(SMILES=\"[CH2]CO\")], molecularWeight=(45.0605,'amu'))], products=[Species(label=\"C2H6O-1\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C6H11O\", molecule=[Molecule(SMILES=\"C[CH]C(=O)C(C)C\"), Molecule(SMILES=\"CC=C([O])C(C)C\")], molecularWeight=(99.1509,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.28226, 'd13': 2.70645, 'd23': 1.43343}),\n",
       " (Reaction(reactants=[Species(label=\"CH4O\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu')), Species(label=\"C4H5-1\", molecule=[Molecule(SMILES=\"C=[C]C=C\"), Molecule(SMILES=\"[CH2]C=C=C\")], molecularWeight=(53.0825,'amu'))], products=[Species(label=\"C4H6-1\", molecule=[Molecule(SMILES=\"C=CC=C\")], molecularWeight=(54.0904,'amu')), Species(label=\"CH3O\", molecule=[Molecule(SMILES=\"[CH2]O\")], molecularWeight=(31.0339,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.27312, 'd13': 2.70184, 'd23': 1.43129}),\n",
       " (Reaction(reactants=[Species(label=\"C4H5\", molecule=[Molecule(SMILES=\"[CH]=CC=C\")], molecularWeight=(53.0825,'amu')), Species(label=\"C3H4O\", molecule=[Molecule(SMILES=\"CC=C=O\")], molecularWeight=(56.0633,'amu'))], products=[Species(label=\"C4H6\", molecule=[Molecule(SMILES=\"C=CC=C\")], molecularWeight=(54.0904,'amu')), Species(label=\"C3H3O\", molecule=[Molecule(SMILES=\"[CH2]C=C=O\"), Molecule(SMILES=\"C=C[C]=O\")], molecularWeight=(55.0553,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.23646, 'd13': 2.70816, 'd23': 1.48483}),\n",
       " (Reaction(reactants=[Species(label=\"C3H5O\", molecule=[Molecule(SMILES=\"[CH2]C(C)=O\"), Molecule(SMILES=\"C=C(C)[O]\")], molecularWeight=(57.0712,'amu')), Species(label=\"C4H6O\", molecule=[Molecule(SMILES=\"CC(C)=C=O\")], molecularWeight=(70.0898,'amu'))], products=[Species(label=\"C3H6O\", molecule=[Molecule(SMILES=\"CC(C)=O\")], molecularWeight=(58.0791,'amu')), Species(label=\"C4H5O\", molecule=[Molecule(SMILES=\"[CH2]C(C)=C=O\"), Molecule(SMILES=\"C=C(C)[C]=O\")], molecularWeight=(69.0819,'amu'))], degeneracy=6.0),\n",
       "  {'d12': 1.31514, 'd13': 2.69186, 'd23': 1.40066}),\n",
       " (Reaction(reactants=[Species(label=\"C3H6O\", molecule=[Molecule(SMILES=\"CC(C)=O\")], molecularWeight=(58.0791,'amu')), Species(label=\"C3H2\", molecule=[Molecule(SMILES=\"[CH]C#C\"), Molecule(SMILES=\"[CH]=C=[CH]\"), Molecule(SMILES=\"[CH]C#C\")], molecularWeight=(38.048,'amu'))], products=[Species(label=\"C3H3-1\", molecule=[Molecule(SMILES=\"C#C[CH2]\"), Molecule(SMILES=\"[CH]=C=C\")], molecularWeight=(39.0559,'amu')), Species(label=\"C3H5O\", molecule=[Molecule(SMILES=\"[CH2]C(C)=O\"), Molecule(SMILES=\"C=C(C)[O]\")], molecularWeight=(57.0712,'amu'))], degeneracy=6.0),\n",
       "  {'d12': 1.32513, 'd13': 2.66456, 'd23': 1.34118}),\n",
       " (Reaction(reactants=[Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu')), Species(label=\"C5H7-1\", molecule=[Molecule(SMILES=\"C=C[CH]C=C\"), Molecule(SMILES=\"[CH2]C=CC=C\"), Molecule(SMILES=\"[CH2]C=CC=C\")], molecularWeight=(67.1091,'amu'))], products=[Species(label=\"C5H8-1\", molecule=[Molecule(SMILES=\"C=CCC=C\")], molecularWeight=(68.117,'amu')), Species(label=\"O2\", molecule=[Molecule(SMILES=\"[O][O]\")], molecularWeight=(31.9988,'amu'))]),\n",
       "  {'d12': 1.17806, 'd13': 2.5809, 'd23': 1.41009}),\n",
       " (Reaction(reactants=[Species(label=\"C6H8\", molecule=[Molecule(SMILES=\"C=C1C=CCC1\")], molecularWeight=(80.1277,'amu')), Species(label=\"C7H13O\", molecule=[Molecule(SMILES=\"C[C](C)C(=O)C(C)C\"), Molecule(SMILES=\"CC(C)=C([O])C(C)C\")], molecularWeight=(113.178,'amu'))], products=[Species(label=\"C7H14O\", molecule=[Molecule(SMILES=\"CC(C)C(=O)C(C)C\")], molecularWeight=(114.185,'amu')), Species(label=\"C6H7-1\", molecule=[Molecule(SMILES=\"C=C1[CH]CC=C1\"), Molecule(SMILES=\"[CH2]C1C=CCC=1\")], molecularWeight=(79.1198,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.3537, 'd13': 2.68425, 'd23': 1.34774}),\n",
       " (Reaction(reactants=[Species(label=\"C4H9\", molecule=[Molecule(SMILES=\"[CH2]C(C)C\")], molecularWeight=(57.1143,'amu')), Species(label=\"CH4O\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu'))], products=[Species(label=\"C4H10\", molecule=[Molecule(SMILES=\"CC(C)C\")], molecularWeight=(58.1222,'amu')), Species(label=\"CH3O\", molecule=[Molecule(SMILES=\"[CH2]O\")], molecularWeight=(31.0339,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.31649, 'd13': 2.69835, 'd23': 1.39228}),\n",
       " (Reaction(reactants=[Species(label=\"C4H9\", molecule=[Molecule(SMILES=\"[CH2]C(C)C\")], molecularWeight=(57.1143,'amu')), Species(label=\"C3H4\", molecule=[Molecule(SMILES=\"C=C=C\")], molecularWeight=(40.0639,'amu'))], products=[Species(label=\"C4H10\", molecule=[Molecule(SMILES=\"CC(C)C\")], molecularWeight=(58.1222,'amu')), Species(label=\"C3H3\", molecule=[Molecule(SMILES=\"[CH]=C=C\"), Molecule(SMILES=\"C#C[CH2]\")], molecularWeight=(39.0559,'amu'))], degeneracy=4.0),\n",
       "  {'d12': 1.30584, 'd13': 2.66777, 'd23': 1.36856}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10\", molecule=[Molecule(SMILES=\"CC(C)C\")], molecularWeight=(58.1222,'amu')), Species(label=\"C3H7\", molecule=[Molecule(SMILES=\"[CH2]CC\")], molecularWeight=(43.0877,'amu'))], products=[Species(label=\"C3H8\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu')), Species(label=\"C4H9\", molecule=[Molecule(SMILES=\"[CH2]C(C)C\")], molecularWeight=(57.1143,'amu'))], degeneracy=9.0),\n",
       "  {'d12': 1.34357, 'd13': 2.68932, 'd23': 1.34993}),\n",
       " (Reaction(reactants=[Species(label=\"C2H6O\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"CH2\", molecule=[Molecule(SMILES=\"[CH2]\")], molecularWeight=(14.0266,'amu'))], products=[Species(label=\"CH3-1\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu')), Species(label=\"C2H5O-1\", molecule=[Molecule(SMILES=\"[CH2]CO\")], molecularWeight=(45.0605,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.29952, 'd13': 2.65527, 'd23': 1.36789}),\n",
       " (Reaction(reactants=[Species(label=\"C7H13O-1\", molecule=[Molecule(SMILES=\"[CH2]C(C)C(=O)C(C)C\")], molecularWeight=(113.178,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"C7H14O-1\", molecule=[Molecule(SMILES=\"CC(C)C(=O)C(C)C\")], molecularWeight=(114.185,'amu')), Species(label=\"O2\", molecule=[Molecule(SMILES=\"[O][O]\")], molecularWeight=(31.9988,'amu'))]),\n",
       "  {'d12': 1.07676, 'd13': 2.61526, 'd23': 1.55153}),\n",
       " (Reaction(reactants=[Species(label=\"C6H5\", molecule=[Molecule(SMILES=\"[c]1ccccc1\")], molecularWeight=(77.1039,'amu')), Species(label=\"C4H4-2\", molecule=[Molecule(SMILES=\"C=C=C=C\")], molecularWeight=(52.0746,'amu'))], products=[Species(label=\"C6H6\", molecule=[Molecule(SMILES=\"c1ccccc1\")], molecularWeight=(78.1118,'amu')), Species(label=\"C4H3-2\", molecule=[Molecule(SMILES=\"[CH]=C=C=C\"), Molecule(SMILES=\"C#C[C]=C\")], molecularWeight=(51.0666,'amu'))], degeneracy=4.0),\n",
       "  {'d12': 1.24513, 'd13': 2.67111, 'd23': 1.43661}),\n",
       " (Reaction(reactants=[Species(label=\"C6H12O\", molecule=[Molecule(SMILES=\"CCC(=O)C(C)C\")], molecularWeight=(100.159,'amu')), Species(label=\"HO\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu'))], products=[Species(label=\"H2O\", molecule=[Molecule(SMILES=\"O\")], molecularWeight=(18.0153,'amu')), Species(label=\"C6H11O\", molecule=[Molecule(SMILES=\"C[CH]C(=O)C(C)C\"), Molecule(SMILES=\"CC=C([O])C(C)C\")], molecularWeight=(99.1509,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.18121, 'd13': 2.50415, 'd23': 1.36928}),\n",
       " (Reaction(reactants=[Species(label=\"C3H6O\", molecule=[Molecule(SMILES=\"CC(C)=O\")], molecularWeight=(58.0791,'amu')), Species(label=\"C2O\", molecule=[Molecule(SMILES=\"[C]=C=O\"), Molecule(SMILES=\"[C]#C[O]\")], molecularWeight=(40.0208,'amu'))], products=[Species(label=\"C2HO-1\", molecule=[Molecule(SMILES=\"[CH]=C=O\"), Molecule(SMILES=\"C#C[O]\")], molecularWeight=(41.0287,'amu')), Species(label=\"C3H5O\", molecule=[Molecule(SMILES=\"[CH2]C(C)=O\"), Molecule(SMILES=\"C=C(C)[O]\")], molecularWeight=(57.0712,'amu'))], degeneracy=6.0),\n",
       "  {'d12': 1.37633, 'd13': 2.64671, 'd23': 1.29438}),\n",
       " (Reaction(reactants=[Species(label=\"C2O\", molecule=[Molecule(SMILES=\"[C]=C=O\"), Molecule(SMILES=\"[C]#C[O]\")], molecularWeight=(40.0208,'amu')), Species(label=\"C3H8-1\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu'))], products=[Species(label=\"C2HO-1\", molecule=[Molecule(SMILES=\"[CH]=C=O\"), Molecule(SMILES=\"C#C[O]\")], molecularWeight=(41.0287,'amu')), Species(label=\"C3H7\", molecule=[Molecule(SMILES=\"[CH2]CC\")], molecularWeight=(43.0877,'amu'))], degeneracy=6.0),\n",
       "  {'d12': 1.3731, 'd13': 2.6576, 'd23': 1.29024}),\n",
       " (Reaction(reactants=[Species(label=\"C6H8\", molecule=[Molecule(SMILES=\"C=C1C=CCC1\")], molecularWeight=(80.1277,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"H2O2\", molecule=[Molecule(SMILES=\"OO\")], molecularWeight=(34.0147,'amu')), Species(label=\"C6H7-1\", molecule=[Molecule(SMILES=\"C=C1[CH]CC=C1\"), Molecule(SMILES=\"[CH2]C1C=CCC=1\")], molecularWeight=(79.1198,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.26672, 'd13': 2.52787, 'd23': 1.2669}),\n",
       " (Reaction(reactants=[Species(label=\"C2H4O\", molecule=[Molecule(SMILES=\"CC=O\")], molecularWeight=(44.0526,'amu')), Species(label=\"C2H3\", molecule=[Molecule(SMILES=\"[CH]=C\")], molecularWeight=(27.0452,'amu'))], products=[Species(label=\"C2H4\", molecule=[Molecule(SMILES=\"C=C\")], molecularWeight=(28.0532,'amu')), Species(label=\"C2H3O-1\", molecule=[Molecule(SMILES=\"C[C]=O\")], molecularWeight=(43.0446,'amu'))]),\n",
       "  {'d12': 1.2334, 'd13': 2.75993, 'd23': 1.53124}),\n",
       " (Reaction(reactants=[Species(label=\"C2H4O\", molecule=[Molecule(SMILES=\"CC=O\")], molecularWeight=(44.0526,'amu')), Species(label=\"C3H5-1\", molecule=[Molecule(SMILES=\"[CH]=CC\")], molecularWeight=(41.0718,'amu'))], products=[Species(label=\"C3H6-1\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"C2H3O\", molecule=[Molecule(SMILES=\"[CH2]C=O\"), Molecule(SMILES=\"C=C[O]\")], molecularWeight=(43.0446,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.24294, 'd13': 2.69569, 'd23': 1.46406}),\n",
       " (Reaction(reactants=[Species(label=\"C2H6O\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C6H5\", molecule=[Molecule(SMILES=\"[c]1ccccc1\")], molecularWeight=(77.1039,'amu'))], products=[Species(label=\"C6H6\", molecule=[Molecule(SMILES=\"c1ccccc1\")], molecularWeight=(78.1118,'amu')), Species(label=\"C2H5O-1\", molecule=[Molecule(SMILES=\"[CH2]CO\")], molecularWeight=(45.0605,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.27191, 'd13': 2.66815, 'd23': 1.41251}),\n",
       " (Reaction(reactants=[Species(label=\"C2H5O\", molecule=[Molecule(SMILES=\"C[CH]O\")], molecularWeight=(45.0605,'amu')), Species(label=\"C5H8-1\", molecule=[Molecule(SMILES=\"C=CCC=C\")], molecularWeight=(68.117,'amu'))], products=[Species(label=\"C2H6O\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C5H7-1\", molecule=[Molecule(SMILES=\"C=C[CH]C=C\"), Molecule(SMILES=\"[CH2]C=CC=C\"), Molecule(SMILES=\"[CH2]C=CC=C\")], molecularWeight=(67.1091,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.28329, 'd13': 2.70711, 'd23': 1.45592}),\n",
       " (Reaction(reactants=[Species(label=\"C4H9\", molecule=[Molecule(SMILES=\"[CH2]C(C)C\")], molecularWeight=(57.1143,'amu')), Species(label=\"C2H6O\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu'))], products=[Species(label=\"C4H10\", molecule=[Molecule(SMILES=\"CC(C)C\")], molecularWeight=(58.1222,'amu')), Species(label=\"C2H5O\", molecule=[Molecule(SMILES=\"C[CH]O\")], molecularWeight=(45.0605,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.30948, 'd13': 2.71554, 'd23': 1.41318}),\n",
       " (Reaction(reactants=[Species(label=\"C3H3-1\", molecule=[Molecule(SMILES=\"C#C[CH2]\"), Molecule(SMILES=\"[CH]=C=C\")], molecularWeight=(39.0559,'amu')), Species(label=\"CH3\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu'))], products=[Species(label=\"CH4\", molecule=[Molecule(SMILES=\"C\")], molecularWeight=(16.0425,'amu')), Species(label=\"C3H2\", molecule=[Molecule(SMILES=\"[CH]C#C\"), Molecule(SMILES=\"[CH]=C=[CH]\"), Molecule(SMILES=\"[CH]C#C\")], molecularWeight=(38.048,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.28156, 'd13': 2.66668, 'd23': 1.38512}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8\", molecule=[Molecule(SMILES=\"C=CCC\")], molecularWeight=(56.1063,'amu')), Species(label=\"C3H5-1\", molecule=[Molecule(SMILES=\"[CH]=CC\")], molecularWeight=(41.0718,'amu'))], products=[Species(label=\"C3H6-1\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"C4H7-1\", molecule=[Molecule(SMILES=\"[CH2]CC=C\")], molecularWeight=(55.0984,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.28375, 'd13': 2.67551, 'd23': 1.39697}),\n",
       " (Reaction(reactants=[Species(label=\"C2O\", molecule=[Molecule(SMILES=\"[C]=C=O\"), Molecule(SMILES=\"[C]#C[O]\")], molecularWeight=(40.0208,'amu')), Species(label=\"C6H8\", molecule=[Molecule(SMILES=\"C=C1C=CCC1\")], molecularWeight=(80.1277,'amu'))], products=[Species(label=\"C2HO-1\", molecule=[Molecule(SMILES=\"[CH]=C=O\"), Molecule(SMILES=\"C#C[O]\")], molecularWeight=(41.0287,'amu')), Species(label=\"C6H7-1\", molecule=[Molecule(SMILES=\"C=C1[CH]CC=C1\"), Molecule(SMILES=\"[CH2]C1C=CCC=1\")], molecularWeight=(79.1198,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.30356, 'd13': 2.65764, 'd23': 1.373}),\n",
       " (Reaction(reactants=[Species(label=\"C3H5O\", molecule=[Molecule(SMILES=\"[CH2]C(C)=O\"), Molecule(SMILES=\"C=C(C)[O]\")], molecularWeight=(57.0712,'amu')), Species(label=\"C6H8\", molecule=[Molecule(SMILES=\"C=C1C=CCC1\")], molecularWeight=(80.1277,'amu'))], products=[Species(label=\"C3H6O\", molecule=[Molecule(SMILES=\"CC(C)=O\")], molecularWeight=(58.0791,'amu')), Species(label=\"C6H7\", molecule=[Molecule(SMILES=\"C=C1C=C[CH]C1\"), Molecule(SMILES=\"C=C1[CH]C=CC1\"), Molecule(SMILES=\"[CH2]C1=CC=CC1\")], molecularWeight=(79.1198,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.27728, 'd13': 2.69872, 'd23': 1.43575}),\n",
       " (Reaction(reactants=[Species(label=\"CH2O\", molecule=[Molecule(SMILES=\"C=O\")], molecularWeight=(30.026,'amu')), Species(label=\"C3H7\", molecule=[Molecule(SMILES=\"[CH2]CC\")], molecularWeight=(43.0877,'amu'))], products=[Species(label=\"C3H8\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu')), Species(label=\"CHO\", molecule=[Molecule(SMILES=\"[CH]=O\")], molecularWeight=(29.018,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.29165, 'd13': 2.71612, 'd23': 1.4446}),\n",
       " (Reaction(reactants=[Species(label=\"C2H4O\", molecule=[Molecule(SMILES=\"CC=O\")], molecularWeight=(44.0526,'amu')), Species(label=\"C4H5-1\", molecule=[Molecule(SMILES=\"C=[C]C=C\"), Molecule(SMILES=\"[CH2]C=C=C\")], molecularWeight=(53.0825,'amu'))], products=[Species(label=\"C4H6-1\", molecule=[Molecule(SMILES=\"C=CC=C\")], molecularWeight=(54.0904,'amu')), Species(label=\"C2H3O-1\", molecule=[Molecule(SMILES=\"C[C]=O\")], molecularWeight=(43.0446,'amu'))]),\n",
       "  {'d12': 1.29795, 'd13': 2.70193, 'd23': 1.42844}),\n",
       " (Reaction(reactants=[Species(label=\"C5H5-1\", molecule=[Molecule(SMILES=\"[C]1=CCC=C1\"), Molecule(SMILES=\"C1=C[CH]CC=1\")], molecularWeight=(65.0932,'amu')), Species(label=\"CH4O\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu'))], products=[Species(label=\"C5H6-1\", molecule=[Molecule(SMILES=\"C1C=CCC=1\")], molecularWeight=(66.1011,'amu')), Species(label=\"CH3O\", molecule=[Molecule(SMILES=\"[CH2]O\")], molecularWeight=(31.0339,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.23286, 'd13': 2.698, 'd23': 1.48209}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8\", molecule=[Molecule(SMILES=\"C=CCC\")], molecularWeight=(56.1063,'amu')), Species(label=\"C4H5\", molecule=[Molecule(SMILES=\"[CH]=CC=C\")], molecularWeight=(53.0825,'amu'))], products=[Species(label=\"C4H6\", molecule=[Molecule(SMILES=\"C=CC=C\")], molecularWeight=(54.0904,'amu')), Species(label=\"C4H7-1\", molecule=[Molecule(SMILES=\"[CH2]CC=C\")], molecularWeight=(55.0984,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.28012, 'd13': 2.67229, 'd23': 1.40053}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8\", molecule=[Molecule(SMILES=\"C=CCC\")], molecularWeight=(56.1063,'amu')), Species(label=\"C3H7\", molecule=[Molecule(SMILES=\"[CH2]CC\")], molecularWeight=(43.0877,'amu'))], products=[Species(label=\"C3H8\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu')), Species(label=\"C4H7\", molecule=[Molecule(SMILES=\"C=C[CH]C\"), Molecule(SMILES=\"[CH2]C=CC\")], molecularWeight=(55.0984,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.27256, 'd13': 2.71035, 'd23': 1.44138}),\n",
       " (Reaction(reactants=[Species(label=\"C7H14O-1\", molecule=[Molecule(SMILES=\"CC(C)C(=O)C(C)C\")], molecularWeight=(114.185,'amu')), Species(label=\"CH2\", molecule=[Molecule(SMILES=\"[CH2]\")], molecularWeight=(14.0266,'amu'))], products=[Species(label=\"CH3-1\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu')), Species(label=\"C7H13O\", molecule=[Molecule(SMILES=\"C[C](C)C(=O)C(C)C\"), Molecule(SMILES=\"CC(C)=C([O])C(C)C\")], molecularWeight=(113.178,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.23772, 'd13': 2.69945, 'd23': 1.4622}),\n",
       " (Reaction(reactants=[Species(label=\"C6H12O\", molecule=[Molecule(SMILES=\"CCC(=O)C(C)C\")], molecularWeight=(100.159,'amu')), Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'))], products=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"C6H11O\", molecule=[Molecule(SMILES=\"C[CH]C(=O)C(C)C\"), Molecule(SMILES=\"CC=C([O])C(C)C\")], molecularWeight=(99.1509,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.25894, 'd13': 2.2779, 'd23': 1.02314}),\n",
       " (Reaction(reactants=[Species(label=\"C2H4O\", molecule=[Molecule(SMILES=\"CC=O\")], molecularWeight=(44.0526,'amu')), Species(label=\"C2H3\", molecule=[Molecule(SMILES=\"[CH]=C\")], molecularWeight=(27.0452,'amu'))], products=[Species(label=\"C2H4\", molecule=[Molecule(SMILES=\"C=C\")], molecularWeight=(28.0532,'amu')), Species(label=\"C2H3O\", molecule=[Molecule(SMILES=\"[CH2]C=O\"), Molecule(SMILES=\"C=C[O]\")], molecularWeight=(43.0446,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.24746, 'd13': 2.69391, 'd23': 1.458}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10\", molecule=[Molecule(SMILES=\"CC(C)C\")], molecularWeight=(58.1222,'amu')), Species(label=\"C4H5\", molecule=[Molecule(SMILES=\"[CH]=CC=C\")], molecularWeight=(53.0825,'amu'))], products=[Species(label=\"C4H6\", molecule=[Molecule(SMILES=\"C=CC=C\")], molecularWeight=(54.0904,'amu')), Species(label=\"C4H9\", molecule=[Molecule(SMILES=\"[CH2]C(C)C\")], molecularWeight=(57.1143,'amu'))], degeneracy=9.0),\n",
       "  {'d12': 1.27659, 'd13': 2.67701, 'd23': 1.40569}),\n",
       " (Reaction(reactants=[Species(label=\"CH4O\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu')), Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'))], products=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"CH3O\", molecule=[Molecule(SMILES=\"[CH2]O\")], molecularWeight=(31.0339,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.30459, 'd13': 2.29106, 'd23': 0.986983}),\n",
       " (Reaction(reactants=[Species(label=\"C2H4O\", molecule=[Molecule(SMILES=\"CC=O\")], molecularWeight=(44.0526,'amu')), Species(label=\"C3H3O-1\", molecule=[Molecule(SMILES=\"C=C[C]=O\"), Molecule(SMILES=\"[CH2]C=C=O\")], molecularWeight=(55.0553,'amu'))], products=[Species(label=\"C3H4O-1\", molecule=[Molecule(SMILES=\"C=CC=O\")], molecularWeight=(56.0633,'amu')), Species(label=\"C2H3O-1\", molecule=[Molecule(SMILES=\"C[C]=O\")], molecularWeight=(43.0446,'amu'))]),\n",
       "  {'d12': 1.38531, 'd13': 2.7684, 'd23': 1.39267}),\n",
       " (Reaction(reactants=[Species(label=\"C3H4\", molecule=[Molecule(SMILES=\"C=C=C\")], molecularWeight=(40.0639,'amu')), Species(label=\"C4H3-2\", molecule=[Molecule(SMILES=\"[CH]=C=C=C\"), Molecule(SMILES=\"C#C[C]=C\")], molecularWeight=(51.0666,'amu'))], products=[Species(label=\"C4H4-2\", molecule=[Molecule(SMILES=\"C=C=C=C\")], molecularWeight=(52.0746,'amu')), Species(label=\"C3H3\", molecule=[Molecule(SMILES=\"[CH]=C=C\"), Molecule(SMILES=\"C#C[CH2]\")], molecularWeight=(39.0559,'amu'))], degeneracy=4.0),\n",
       "  {'d12': 1.33324, 'd13': 2.66168, 'd23': 1.33955}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O\", molecule=[Molecule(SMILES=\"CC(C)CO\")], molecularWeight=(74.1216,'amu')), Species(label=\"CHO\", molecule=[Molecule(SMILES=\"[CH]=O\")], molecularWeight=(29.018,'amu'))], products=[Species(label=\"CH2O\", molecule=[Molecule(SMILES=\"C=O\")], molecularWeight=(30.026,'amu')), Species(label=\"C4H9O\", molecule=[Molecule(SMILES=\"[CH2]C(C)CO\")], molecularWeight=(73.1137,'amu'))], degeneracy=6.0),\n",
       "  {'d12': 1.44989, 'd13': 2.74742, 'd23': 1.29897}),\n",
       " (Reaction(reactants=[Species(label=\"C2H6O-3\", molecule=[Molecule(SMILES=\"COC\")], molecularWeight=(46.0684,'amu')), Species(label=\"HO\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu'))], products=[Species(label=\"H2O\", molecule=[Molecule(SMILES=\"O\")], molecularWeight=(18.0153,'amu')), Species(label=\"C2H5O-3\", molecule=[Molecule(SMILES=\"[CH2]OC\")], molecularWeight=(45.0605,'amu'))], degeneracy=6.0),\n",
       "  {'d12': 1.15129, 'd13': 2.61929, 'd23': 1.5128}),\n",
       " (Reaction(reactants=[Species(label=\"CH3O-1\", molecule=[Molecule(SMILES=\"C[O]\")], molecularWeight=(31.0339,'amu')), Species(label=\"CH4O\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu'))], products=[Species(label=\"CH4O-1\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu')), Species(label=\"CH3O\", molecule=[Molecule(SMILES=\"[CH2]O\")], molecularWeight=(31.0339,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.20857, 'd13': 2.52067, 'd23': 1.33439}),\n",
       " (Reaction(reactants=[Species(label=\"C2H4O2\", molecule=[Molecule(SMILES=\"O=CCO\")], molecularWeight=(60.052,'amu')), Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'))], products=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"C2H3O2\", molecule=[Molecule(SMILES=\"O=[C]CO\")], molecularWeight=(59.044,'amu'))]),\n",
       "  {'d12': 1.26037, 'd13': 2.3462, 'd23': 1.09304}),\n",
       " (Reaction(reactants=[Species(label=\"C3H6-1\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"O\", molecule=[Molecule(SMILES=\"[O]\")], molecularWeight=(15.9994,'amu'))], products=[Species(label=\"HO-1\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu')), Species(label=\"C3H5-1\", molecule=[Molecule(SMILES=\"[CH]=CC\")], molecularWeight=(41.0718,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.33958, 'd13': 2.4856, 'd23': 1.14961}),\n",
       " (Reaction(reactants=[Species(label=\"CH3O2\", molecule=[Molecule(SMILES=\"CO[O]\")], molecularWeight=(47.0333,'amu')), Species(label=\"C3H8-1\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu'))], products=[Species(label=\"CH4O2\", molecule=[Molecule(SMILES=\"COO\")], molecularWeight=(48.0413,'amu')), Species(label=\"C3H7-1\", molecule=[Molecule(SMILES=\"C[CH]C\")], molecularWeight=(43.0877,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.32517, 'd13': 2.5139, 'd23': 1.19512}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-1\", molecule=[Molecule(SMILES=\"CCCCO\")], molecularWeight=(74.1216,'amu')), Species(label=\"CH3O2\", molecule=[Molecule(SMILES=\"CO[O]\")], molecularWeight=(47.0333,'amu'))], products=[Species(label=\"CH4O2\", molecule=[Molecule(SMILES=\"COO\")], molecularWeight=(48.0413,'amu')), Species(label=\"C4H9O-1\", molecule=[Molecule(SMILES=\"CCCC[O]\")], molecularWeight=(73.1137,'amu'))]),\n",
       "  {'d12': 1.30432, 'd13': 2.36242, 'd23': 1.07937}),\n",
       " (Reaction(reactants=[Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu')), Species(label=\"C3H8\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu'))], products=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"C3H7\", molecule=[Molecule(SMILES=\"[CH2]CC\")], molecularWeight=(43.0877,'amu'))], degeneracy=6.0),\n",
       "  {'d12': 1.36001, 'd13': 2.28149, 'd23': 0.923371}),\n",
       " (Reaction(reactants=[Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu')), Species(label=\"C3H8-1\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu'))], products=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"C3H7-1\", molecule=[Molecule(SMILES=\"C[CH]C\")], molecularWeight=(43.0877,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.31948, 'd13': 2.27445, 'd23': 0.956339}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-2\", molecule=[Molecule(SMILES=\"CCC(C)O\")], molecularWeight=(74.1216,'amu')), Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'))], products=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"C4H9O-2\", molecule=[Molecule(SMILES=\"C[CH]C(C)O\")], molecularWeight=(73.1137,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.34128, 'd13': 2.27818, 'd23': 0.939134}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10\", molecule=[Molecule(SMILES=\"CC(C)C\")], molecularWeight=(58.1222,'amu')), Species(label=\"CH3O-1\", molecule=[Molecule(SMILES=\"C[O]\")], molecularWeight=(31.0339,'amu'))], products=[Species(label=\"CH4O-1\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu')), Species(label=\"C4H9\", molecule=[Molecule(SMILES=\"[CH2]C(C)C\")], molecularWeight=(57.1143,'amu'))], degeneracy=9.0),\n",
       "  {'d12': 1.23401, 'd13': 2.50632, 'd23': 1.27888}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-3\", molecule=[Molecule(SMILES=\"CC(C)(C)O\")], molecularWeight=(74.1216,'amu')), Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'))], products=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"C4H9O-3\", molecule=[Molecule(SMILES=\"CC(C)(C)[O]\")], molecularWeight=(73.1137,'amu'))]),\n",
       "  {'d12': 1.24581, 'd13': 2.11077, 'd23': 0.872138}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8O\", molecule=[Molecule(SMILES=\"CCC(C)=O\")], molecularWeight=(72.1057,'amu')), Species(label=\"CH3\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu'))], products=[Species(label=\"CH4\", molecule=[Molecule(SMILES=\"C\")], molecularWeight=(16.0425,'amu')), Species(label=\"C4H7O\", molecule=[Molecule(SMILES=\"[CH2]CC(C)=O\")], molecularWeight=(71.0978,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.31731, 'd13': 2.68214, 'd23': 1.37024}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-4\", molecule=[Molecule(SMILES=\"CCC(C)O\")], molecularWeight=(74.1216,'amu')), Species(label=\"CH3\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu'))], products=[Species(label=\"CH4\", molecule=[Molecule(SMILES=\"C\")], molecularWeight=(16.0425,'amu')), Species(label=\"C4H9O-4\", molecule=[Molecule(SMILES=\"[CH2]C(O)CC\")], molecularWeight=(73.1137,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.32663, 'd13': 2.68127, 'd23': 1.35844}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8-2\", molecule=[Molecule(SMILES=\"C=C(C)C\")], molecularWeight=(56.1063,'amu')), Species(label=\"CH3\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu'))], products=[Species(label=\"CH4\", molecule=[Molecule(SMILES=\"C\")], molecularWeight=(16.0425,'amu')), Species(label=\"C4H7-2\", molecule=[Molecule(SMILES=\"[CH2]C(=C)C\"), Molecule(SMILES=\"[CH2]C(=C)C\")], molecularWeight=(55.0984,'amu'))], degeneracy=6.0),\n",
       "  {'d12': 1.26724, 'd13': 2.70769, 'd23': 1.44175}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8-3\", molecule=[Molecule(SMILES=\"CC=CC\")], molecularWeight=(56.1063,'amu')), Species(label=\"CH3O2\", molecule=[Molecule(SMILES=\"CO[O]\")], molecularWeight=(47.0333,'amu'))], products=[Species(label=\"CH4O2\", molecule=[Molecule(SMILES=\"COO\")], molecularWeight=(48.0413,'amu')), Species(label=\"C4H7-3\", molecule=[Molecule(SMILES=\"[CH2]C=CC\"), Molecule(SMILES=\"C=C[CH]C\")], molecularWeight=(55.0984,'amu'))], degeneracy=6.0),\n",
       "  {'d12': 1.29765, 'd13': 2.53367, 'd23': 1.24578}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8-2\", molecule=[Molecule(SMILES=\"C=C(C)C\")], molecularWeight=(56.1063,'amu')), Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'))], products=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"C4H7-2\", molecule=[Molecule(SMILES=\"[CH2]C(=C)C\"), Molecule(SMILES=\"[CH2]C(=C)C\")], molecularWeight=(55.0984,'amu'))], degeneracy=6.0),\n",
       "  {'d12': 1.27649, 'd13': 2.2845, 'd23': 1.0081}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8O-1\", molecule=[Molecule(SMILES=\"C=C(O)CC\")], molecularWeight=(72.1057,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"H2O2\", molecule=[Molecule(SMILES=\"OO\")], molecularWeight=(34.0147,'amu')), Species(label=\"C4H7O-1\", molecule=[Molecule(SMILES=\"C=C(O)[CH]C\"), Molecule(SMILES=\"[CH2]C(O)=CC\")], molecularWeight=(71.0978,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.28261, 'd13': 2.52461, 'd23': 1.25026}),\n",
       " (Reaction(reactants=[Species(label=\"C2H4O-1\", molecule=[Molecule(SMILES=\"CC=O\")], molecularWeight=(44.0526,'amu')), Species(label=\"HO\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu'))], products=[Species(label=\"H2O\", molecule=[Molecule(SMILES=\"O\")], molecularWeight=(18.0153,'amu')), Species(label=\"C2H3O-1\", molecule=[Molecule(SMILES=\"C[C]=O\")], molecularWeight=(43.0446,'amu'))]),\n",
       "  {'d12': 1.1394, 'd13': 2.71514, 'd23': 1.64209}),\n",
       " (Reaction(reactants=[Species(label=\"C4H6O-1\", molecule=[Molecule(SMILES=\"C=C(C)C=O\")], molecularWeight=(70.0898,'amu')), Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'))], products=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"C4H5O-1\", molecule=[Molecule(SMILES=\"C=C(C)[C]=O\"), Molecule(SMILES=\"[CH2]C(C)=C=O\")], molecularWeight=(69.0819,'amu'))]),\n",
       "  {'d12': 1.27174, 'd13': 2.33697, 'd23': 1.06616}),\n",
       " (Reaction(reactants=[Species(label=\"C3H6O2\", molecule=[Molecule(SMILES=\"O=CCCO\")], molecularWeight=(74.0785,'amu')), Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'))], products=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"C3H5O2\", molecule=[Molecule(SMILES=\"O=[C]CCO\")], molecularWeight=(73.0706,'amu'))]),\n",
       "  {'d12': 1.2669, 'd13': 2.33437, 'd23': 1.06805}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-5\", molecule=[Molecule(SMILES=\"CC(C)(C)O\")], molecularWeight=(74.1216,'amu')), Species(label=\"HO\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu'))], products=[Species(label=\"H2O\", molecule=[Molecule(SMILES=\"O\")], molecularWeight=(18.0153,'amu')), Species(label=\"C4H9O-5\", molecule=[Molecule(SMILES=\"[CH2]C(C)(C)O\")], molecularWeight=(73.1137,'amu'))], degeneracy=9.0),\n",
       "  {'d12': 1.16667, 'd13': 2.57381, 'd23': 1.41389}),\n",
       " (Reaction(reactants=[Species(label=\"C3H7O2\", molecule=[Molecule(SMILES=\"CC(C)O[O]\")], molecularWeight=(75.0865,'amu')), Species(label=\"HO2\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"C3H8O2\", molecule=[Molecule(SMILES=\"CC(C)OO\")], molecularWeight=(76.0944,'amu')), Species(label=\"O2\", molecule=[Molecule(SMILES=\"[O][O]\")], molecularWeight=(31.9988,'amu'))]),\n",
       "  {'d12': 1.09023, 'd13': 2.38761, 'd23': 1.32505}),\n",
       " (Reaction(reactants=[Species(label=\"C2H4O-2\", molecule=[Molecule(SMILES=\"C1CO1\")], molecularWeight=(44.0526,'amu')), Species(label=\"CH3O2\", molecule=[Molecule(SMILES=\"CO[O]\")], molecularWeight=(47.0333,'amu'))], products=[Species(label=\"CH4O2\", molecule=[Molecule(SMILES=\"COO\")], molecularWeight=(48.0413,'amu')), Species(label=\"C2H3O-2\", molecule=[Molecule(SMILES=\"[CH]1CO1\")], molecularWeight=(43.0446,'amu'))], degeneracy=4.0),\n",
       "  {'d12': 1.36467, 'd13': 2.50432, 'd23': 1.14895}),\n",
       " (Reaction(reactants=[Species(label=\"C4H9O2\", molecule=[Molecule(SMILES=\"CCC(C)O[O]\")], molecularWeight=(89.1131,'amu')), Species(label=\"C2H4O-1\", molecule=[Molecule(SMILES=\"CC=O\")], molecularWeight=(44.0526,'amu'))], products=[Species(label=\"C4H10O2\", molecule=[Molecule(SMILES=\"CCC(C)OO\")], molecularWeight=(90.121,'amu')), Species(label=\"C2H3O-1\", molecule=[Molecule(SMILES=\"C[C]=O\")], molecularWeight=(43.0446,'amu'))]),\n",
       "  {'d12': 1.30405, 'd13': 2.52347, 'd23': 1.23616}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-6\", molecule=[Molecule(SMILES=\"CCCCO\")], molecularWeight=(74.1216,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"H2O2\", molecule=[Molecule(SMILES=\"OO\")], molecularWeight=(34.0147,'amu')), Species(label=\"C4H9O-6\", molecule=[Molecule(SMILES=\"CCC[CH]O\")], molecularWeight=(73.1137,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.27729, 'd13': 2.51981, 'd23': 1.25562}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-7\", molecule=[Molecule(SMILES=\"CCC(C)O\")], molecularWeight=(74.1216,'amu')), Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'))], products=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"C4H9O-7\", molecule=[Molecule(SMILES=\"CCC(C)[O]\")], molecularWeight=(73.1137,'amu'))]),\n",
       "  {'d12': 1.24231, 'd13': 2.10535, 'd23': 0.871769}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-8\", molecule=[Molecule(SMILES=\"CCCCO\")], molecularWeight=(74.1216,'amu')), Species(label=\"CHO\", molecule=[Molecule(SMILES=\"[CH]=O\")], molecularWeight=(29.018,'amu'))], products=[Species(label=\"CH2O\", molecule=[Molecule(SMILES=\"C=O\")], molecularWeight=(30.026,'amu')), Species(label=\"C4H9O-8\", molecule=[Molecule(SMILES=\"C[CH]CCO\")], molecularWeight=(73.1137,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.41851, 'd13': 2.71121, 'd23': 1.31801}),\n",
       " (Reaction(reactants=[Species(label=\"C4H6-2\", molecule=[Molecule(SMILES=\"C=C=CC\")], molecularWeight=(54.0904,'amu')), Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'))], products=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"C4H5-2\", molecule=[Molecule(SMILES=\"[CH2]C=C=C\"), Molecule(SMILES=\"C=[C]C=C\")], molecularWeight=(53.0825,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.27518, 'd13': 2.28333, 'd23': 1.00899}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-7\", molecule=[Molecule(SMILES=\"CCC(C)O\")], molecularWeight=(74.1216,'amu')), Species(label=\"O\", molecule=[Molecule(SMILES=\"[O]\")], molecularWeight=(15.9994,'amu'))], products=[Species(label=\"HO-1\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu')), Species(label=\"C4H9O-7\", molecule=[Molecule(SMILES=\"CCC(C)[O]\")], molecularWeight=(73.1137,'amu'))]),\n",
       "  {'d12': 1.14746, 'd13': 2.28522, 'd23': 1.16845}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8O\", molecule=[Molecule(SMILES=\"CCC(C)=O\")], molecularWeight=(72.1057,'amu')), Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'))], products=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"C4H7O\", molecule=[Molecule(SMILES=\"[CH2]CC(C)=O\")], molecularWeight=(71.0978,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.34691, 'd13': 2.27361, 'd23': 0.927919}),\n",
       " (Reaction(reactants=[Species(label=\"H2O2\", molecule=[Molecule(SMILES=\"OO\")], molecularWeight=(34.0147,'amu')), Species(label=\"C4H9O2\", molecule=[Molecule(SMILES=\"CCC(C)O[O]\")], molecularWeight=(89.1131,'amu'))], products=[Species(label=\"C4H10O2\", molecule=[Molecule(SMILES=\"CCC(C)OO\")], molecularWeight=(90.121,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.20727, 'd13': 2.34013, 'd23': 1.15115}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-9\", molecule=[Molecule(SMILES=\"CCC(C)O\")], molecularWeight=(74.1216,'amu')), Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'))], products=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"C4H9O-9\", molecule=[Molecule(SMILES=\"[CH2]CC(C)O\")], molecularWeight=(73.1137,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.35986, 'd13': 2.27802, 'd23': 0.919176}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-4\", molecule=[Molecule(SMILES=\"CCC(C)O\")], molecularWeight=(74.1216,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"H2O2\", molecule=[Molecule(SMILES=\"OO\")], molecularWeight=(34.0147,'amu')), Species(label=\"C4H9O-4\", molecule=[Molecule(SMILES=\"[CH2]C(O)CC\")], molecularWeight=(73.1137,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.33804, 'd13': 2.50362, 'd23': 1.17556}),\n",
       " (Reaction(reactants=[Species(label=\"CH4O\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu')), Species(label=\"CH3O2\", molecule=[Molecule(SMILES=\"CO[O]\")], molecularWeight=(47.0333,'amu'))], products=[Species(label=\"CH4O2\", molecule=[Molecule(SMILES=\"COO\")], molecularWeight=(48.0413,'amu')), Species(label=\"CH3O\", molecule=[Molecule(SMILES=\"[CH2]O\")], molecularWeight=(31.0339,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.30042, 'd13': 2.48627, 'd23': 1.23729}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-1\", molecule=[Molecule(SMILES=\"CCCCO\")], molecularWeight=(74.1216,'amu')), Species(label=\"CHO\", molecule=[Molecule(SMILES=\"[CH]=O\")], molecularWeight=(29.018,'amu'))], products=[Species(label=\"CH2O\", molecule=[Molecule(SMILES=\"C=O\")], molecularWeight=(30.026,'amu')), Species(label=\"C4H9O-1\", molecule=[Molecule(SMILES=\"CCCC[O]\")], molecularWeight=(73.1137,'amu'))]),\n",
       "  {'d12': 1.37129, 'd13': 2.53866, 'd23': 1.19569}),\n",
       " (Reaction(reactants=[Species(label=\"C3H8-1\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu')), Species(label=\"HO\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu'))], products=[Species(label=\"H2O\", molecule=[Molecule(SMILES=\"O\")], molecularWeight=(18.0153,'amu')), Species(label=\"C3H7-1\", molecule=[Molecule(SMILES=\"C[CH]C\")], molecularWeight=(43.0877,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.14619, 'd13': 2.63898, 'd23': 1.49384}),\n",
       " (Reaction(reactants=[Species(label=\"C4H9O2-1\", molecule=[Molecule(SMILES=\"CC(C)(C)O[O]\")], molecularWeight=(89.1131,'amu')), Species(label=\"H2O2\", molecule=[Molecule(SMILES=\"OO\")], molecularWeight=(34.0147,'amu'))], products=[Species(label=\"C4H10O2-1\", molecule=[Molecule(SMILES=\"CC(C)(C)OO\")], molecularWeight=(90.121,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.22209, 'd13': 2.34994, 'd23': 1.12824}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8-3\", molecule=[Molecule(SMILES=\"CC=CC\")], molecularWeight=(56.1063,'amu')), Species(label=\"C3H7O2-1\", molecule=[Molecule(SMILES=\"CCCO[O]\")], molecularWeight=(75.0865,'amu'))], products=[Species(label=\"C3H8O2-1\", molecule=[Molecule(SMILES=\"CCCOO\")], molecularWeight=(76.0944,'amu')), Species(label=\"C4H7-3\", molecule=[Molecule(SMILES=\"[CH2]C=CC\"), Molecule(SMILES=\"C=C[CH]C\")], molecularWeight=(55.0984,'amu'))], degeneracy=6.0),\n",
       "  {'d12': 1.29409, 'd13': 2.53334, 'd23': 1.24195}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-4\", molecule=[Molecule(SMILES=\"CCC(C)O\")], molecularWeight=(74.1216,'amu')), Species(label=\"HO\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu'))], products=[Species(label=\"H2O\", molecule=[Molecule(SMILES=\"O\")], molecularWeight=(18.0153,'amu')), Species(label=\"C4H9O-4\", molecule=[Molecule(SMILES=\"[CH2]C(O)CC\")], molecularWeight=(73.1137,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.17593, 'd13': 2.54751, 'd23': 1.3834}),\n",
       " (Reaction(reactants=[Species(label=\"C2H4O-3\", molecule=[Molecule(SMILES=\"C=CO\")], molecularWeight=(44.0526,'amu')), Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'))], products=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"C2H3O-3\", molecule=[Molecule(SMILES=\"C=C[O]\"), Molecule(SMILES=\"[CH2]C=O\")], molecularWeight=(43.0446,'amu'))]),\n",
       "  {'d12': 1.15805, 'd13': 2.11145, 'd23': 0.959583}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-4\", molecule=[Molecule(SMILES=\"CCC(C)O\")], molecularWeight=(74.1216,'amu')), Species(label=\"O2\", molecule=[Molecule(SMILES=\"[O][O]\")], molecularWeight=(31.9988,'amu'))], products=[Species(label=\"HO2\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu')), Species(label=\"C4H9O-4\", molecule=[Molecule(SMILES=\"[CH2]C(O)CC\")], molecularWeight=(73.1137,'amu'))], degeneracy=12.0),\n",
       "  {'d12': 1.57444, 'd13': 2.64023, 'd23': 1.0692}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-10\", molecule=[Molecule(SMILES=\"CCCCO\")], molecularWeight=(74.1216,'amu')), Species(label=\"CH3O2\", molecule=[Molecule(SMILES=\"CO[O]\")], molecularWeight=(47.0333,'amu'))], products=[Species(label=\"CH4O2\", molecule=[Molecule(SMILES=\"COO\")], molecularWeight=(48.0413,'amu')), Species(label=\"C4H9O-10\", molecule=[Molecule(SMILES=\"CC[CH]CO\")], molecularWeight=(73.1137,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.32576, 'd13': 2.50003, 'd23': 1.20571}),\n",
       " (Reaction(reactants=[Species(label=\"C2H6O-3\", molecule=[Molecule(SMILES=\"COC\")], molecularWeight=(46.0684,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"H2O2\", molecule=[Molecule(SMILES=\"OO\")], molecularWeight=(34.0147,'amu')), Species(label=\"C2H5O-3\", molecule=[Molecule(SMILES=\"[CH2]OC\")], molecularWeight=(45.0605,'amu'))], degeneracy=6.0),\n",
       "  {'d12': 1.30205, 'd13': 2.52018, 'd23': 1.23527}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8-3\", molecule=[Molecule(SMILES=\"CC=CC\")], molecularWeight=(56.1063,'amu')), Species(label=\"HO\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu'))], products=[Species(label=\"H2O\", molecule=[Molecule(SMILES=\"O\")], molecularWeight=(18.0153,'amu')), Species(label=\"C4H7-3\", molecule=[Molecule(SMILES=\"[CH2]C=CC\"), Molecule(SMILES=\"C=C[CH]C\")], molecularWeight=(55.0984,'amu'))], degeneracy=6.0),\n",
       "  {'d12': 1.14772, 'd13': 2.65012, 'd23': 1.51053}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-11\", molecule=[Molecule(SMILES=\"CCCCO\")], molecularWeight=(74.1216,'amu')), Species(label=\"C2H5\", molecule=[Molecule(SMILES=\"C[CH2]\")], molecularWeight=(29.0611,'amu'))], products=[Species(label=\"C2H6\", molecule=[Molecule(SMILES=\"CC\")], molecularWeight=(30.069,'amu')), Species(label=\"C4H9O-11\", molecule=[Molecule(SMILES=\"[CH2]CCCO\")], molecularWeight=(73.1137,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.34469, 'd13': 2.6813, 'd23': 1.34243}),\n",
       " (Reaction(reactants=[Species(label=\"C4H9O2-1\", molecule=[Molecule(SMILES=\"CC(C)(C)O[O]\")], molecularWeight=(89.1131,'amu')), Species(label=\"CH4O\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu'))], products=[Species(label=\"C4H10O2-1\", molecule=[Molecule(SMILES=\"CC(C)(C)OO\")], molecularWeight=(90.121,'amu')), Species(label=\"CH3O\", molecule=[Molecule(SMILES=\"[CH2]O\")], molecularWeight=(31.0339,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.3291, 'd13': 2.50023, 'd23': 1.20941}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8O-2\", molecule=[Molecule(SMILES=\"CC(C)C=O\")], molecularWeight=(72.1057,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"H2O2\", molecule=[Molecule(SMILES=\"OO\")], molecularWeight=(34.0147,'amu')), Species(label=\"C4H7O-2\", molecule=[Molecule(SMILES=\"CC(C)[C]=O\")], molecularWeight=(71.0978,'amu'))]),\n",
       "  {'d12': 1.27912, 'd13': 2.5225, 'd23': 1.2667}),\n",
       " (Reaction(reactants=[Species(label=\"C4H9O3\", molecule=[Molecule(SMILES=\"CC(CO)CO[O]\")], molecularWeight=(105.112,'amu')), Species(label=\"HO2\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"C4H10O3\", molecule=[Molecule(SMILES=\"CC(CO)COO\")], molecularWeight=(106.12,'amu')), Species(label=\"O2\", molecule=[Molecule(SMILES=\"[O][O]\")], molecularWeight=(31.9988,'amu'))]),\n",
       "  {'d12': 1.09227, 'd13': 2.38721, 'd23': 1.32425}),\n",
       " (Reaction(reactants=[Species(label=\"C2H4O-1\", molecule=[Molecule(SMILES=\"CC=O\")], molecularWeight=(44.0526,'amu')), Species(label=\"O2\", molecule=[Molecule(SMILES=\"[O][O]\")], molecularWeight=(31.9988,'amu'))], products=[Species(label=\"HO2\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu')), Species(label=\"C2H3O-1\", molecule=[Molecule(SMILES=\"C[C]=O\")], molecularWeight=(43.0446,'amu'))], degeneracy=4.0),\n",
       "  {'d12': 1.44518, 'd13': 2.57556, 'd23': 1.14894}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10-1\", molecule=[Molecule(SMILES=\"CCCC\")], molecularWeight=(58.1222,'amu')), Species(label=\"HO\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu'))], products=[Species(label=\"H2O\", molecule=[Molecule(SMILES=\"O\")], molecularWeight=(18.0153,'amu')), Species(label=\"C4H9-1\", molecule=[Molecule(SMILES=\"C[CH]CC\")], molecularWeight=(57.1143,'amu'))], degeneracy=4.0),\n",
       "  {'d12': 1.1486, 'd13': 2.63742, 'd23': 1.49396}),\n",
       " (Reaction(reactants=[Species(label=\"CH4\", molecule=[Molecule(SMILES=\"C\")], molecularWeight=(16.0425,'amu')), Species(label=\"C3H7O2\", molecule=[Molecule(SMILES=\"CC(C)O[O]\")], molecularWeight=(75.0865,'amu'))], products=[Species(label=\"C3H8O2\", molecule=[Molecule(SMILES=\"CC(C)OO\")], molecularWeight=(76.0944,'amu')), Species(label=\"CH3\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu'))], degeneracy=4.0),\n",
       "  {'d12': 1.38853, 'd13': 2.51842, 'd23': 1.13273}),\n",
       " (Reaction(reactants=[Species(label=\"C3H6O-1\", molecule=[Molecule(SMILES=\"CCC=O\")], molecularWeight=(58.0791,'amu')), Species(label=\"C3H7\", molecule=[Molecule(SMILES=\"[CH2]CC\")], molecularWeight=(43.0877,'amu'))], products=[Species(label=\"C3H8\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu')), Species(label=\"C3H5O-1\", molecule=[Molecule(SMILES=\"CC[C]=O\")], molecularWeight=(57.0712,'amu'))]),\n",
       "  {'d12': 1.2947, 'd13': 2.74598, 'd23': 1.4558}),\n",
       " (Reaction(reactants=[Species(label=\"C3H6O-1\", molecule=[Molecule(SMILES=\"CCC=O\")], molecularWeight=(58.0791,'amu')), Species(label=\"C2H5O-2\", molecule=[Molecule(SMILES=\"CC[O]\")], molecularWeight=(45.0605,'amu'))], products=[Species(label=\"C2H6O-2\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C3H5O-1\", molecule=[Molecule(SMILES=\"CC[C]=O\")], molecularWeight=(57.0712,'amu'))]),\n",
       "  {'d12': 1.18165, 'd13': 2.58792, 'd23': 1.43529}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8O-3\", molecule=[Molecule(SMILES=\"CC=C(C)O\")], molecularWeight=(72.1057,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"H2O2\", molecule=[Molecule(SMILES=\"OO\")], molecularWeight=(34.0147,'amu')), Species(label=\"C4H7O-3\", molecule=[Molecule(SMILES=\"[CH2]C(O)=CC\"), Molecule(SMILES=\"C=C(O)[CH]C\")], molecularWeight=(71.0978,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.31028, 'd13': 2.51075, 'd23': 1.23612}),\n",
       " (Reaction(reactants=[Species(label=\"C2H4O2-1\", molecule=[Molecule(SMILES=\"COC=O\")], molecularWeight=(60.052,'amu')), Species(label=\"CH3\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu'))], products=[Species(label=\"CH4\", molecule=[Molecule(SMILES=\"C\")], molecularWeight=(16.0425,'amu')), Species(label=\"C2H3O2-1\", molecule=[Molecule(SMILES=\"[CH2]OC=O\")], molecularWeight=(59.044,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.3091, 'd13': 2.67744, 'd23': 1.37518}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8\", molecule=[Molecule(SMILES=\"C=CCC\")], molecularWeight=(56.1063,'amu')), Species(label=\"C3H7O2\", molecule=[Molecule(SMILES=\"CC(C)O[O]\")], molecularWeight=(75.0865,'amu'))], products=[Species(label=\"C3H8O2\", molecule=[Molecule(SMILES=\"CC(C)OO\")], molecularWeight=(76.0944,'amu')), Species(label=\"C4H7\", molecule=[Molecule(SMILES=\"C=C[CH]C\"), Molecule(SMILES=\"[CH2]C=CC\")], molecularWeight=(55.0984,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.28981, 'd13': 2.53331, 'd23': 1.24798}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8-3\", molecule=[Molecule(SMILES=\"CC=CC\")], molecularWeight=(56.1063,'amu')), Species(label=\"CH3O-1\", molecule=[Molecule(SMILES=\"C[O]\")], molecularWeight=(31.0339,'amu'))], products=[Species(label=\"CH4O-1\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu')), Species(label=\"C4H7-3\", molecule=[Molecule(SMILES=\"[CH2]C=CC\"), Molecule(SMILES=\"C=C[CH]C\")], molecularWeight=(55.0984,'amu'))], degeneracy=6.0),\n",
       "  {'d12': 1.2, 'd13': 2.55486, 'd23': 1.36669}),\n",
       " (Reaction(reactants=[Species(label=\"C4H6O-2\", molecule=[Molecule(SMILES=\"CC=CC=O\")], molecularWeight=(70.0898,'amu')), Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'))], products=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"C4H5O-2\", molecule=[Molecule(SMILES=\"CC=C[C]=O\"), Molecule(SMILES=\"C[CH]C=C=O\")], molecularWeight=(69.0819,'amu'))]),\n",
       "  {'d12': 1.26304, 'd13': 2.33252, 'd23': 1.07201}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8O-3\", molecule=[Molecule(SMILES=\"CC=C(C)O\")], molecularWeight=(72.1057,'amu')), Species(label=\"CH3O2\", molecule=[Molecule(SMILES=\"CO[O]\")], molecularWeight=(47.0333,'amu'))], products=[Species(label=\"CH4O2\", molecule=[Molecule(SMILES=\"COO\")], molecularWeight=(48.0413,'amu')), Species(label=\"C4H7O-3\", molecule=[Molecule(SMILES=\"[CH2]C(O)=CC\"), Molecule(SMILES=\"C=C(O)[CH]C\")], molecularWeight=(71.0978,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.30729, 'd13': 2.52377, 'd23': 1.24666}),\n",
       " (Reaction(reactants=[Species(label=\"CHO2\", molecule=[Molecule(SMILES=\"[O]C=O\"), Molecule(SMILES=\"[O]C=O\")], molecularWeight=(45.0174,'amu')), Species(label=\"H2O2\", molecule=[Molecule(SMILES=\"OO\")], molecularWeight=(34.0147,'amu'))], products=[Species(label=\"CH2O2\", molecule=[Molecule(SMILES=\"O=CO\")], molecularWeight=(46.0254,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.02853, 'd13': 2.39182, 'd23': 1.40874}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-9\", molecule=[Molecule(SMILES=\"CCC(C)O\")], molecularWeight=(74.1216,'amu')), Species(label=\"CH3O\", molecule=[Molecule(SMILES=\"[CH2]O\")], molecularWeight=(31.0339,'amu'))], products=[Species(label=\"CH4O\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu')), Species(label=\"C4H9O-9\", molecule=[Molecule(SMILES=\"[CH2]CC(C)O\")], molecularWeight=(73.1137,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.39294, 'd13': 2.69369, 'd23': 1.31308}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8-2\", molecule=[Molecule(SMILES=\"C=C(C)C\")], molecularWeight=(56.1063,'amu')), Species(label=\"C3H5\", molecule=[Molecule(SMILES=\"[CH2]C=C\"), Molecule(SMILES=\"[CH2]C=C\")], molecularWeight=(41.0718,'amu'))], products=[Species(label=\"C3H6\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"C4H7-2\", molecule=[Molecule(SMILES=\"[CH2]C(=C)C\"), Molecule(SMILES=\"[CH2]C(=C)C\")], molecularWeight=(55.0984,'amu'))], degeneracy=6.0),\n",
       "  {'d12': 1.3639, 'd13': 2.70101, 'd23': 1.34699}),\n",
       " (Reaction(reactants=[Species(label=\"C3H4O-1\", molecule=[Molecule(SMILES=\"C=CC=O\")], molecularWeight=(56.0633,'amu')), Species(label=\"CH3O2\", molecule=[Molecule(SMILES=\"CO[O]\")], molecularWeight=(47.0333,'amu'))], products=[Species(label=\"CH4O2\", molecule=[Molecule(SMILES=\"COO\")], molecularWeight=(48.0413,'amu')), Species(label=\"C3H3O-1\", molecule=[Molecule(SMILES=\"C=C[C]=O\"), Molecule(SMILES=\"[CH2]C=C=O\")], molecularWeight=(55.0553,'amu'))]),\n",
       "  {'d12': 1.30771, 'd13': 2.51841, 'd23': 1.23072}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-11\", molecule=[Molecule(SMILES=\"CCCCO\")], molecularWeight=(74.1216,'amu')), Species(label=\"HO\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu'))], products=[Species(label=\"H2O\", molecule=[Molecule(SMILES=\"O\")], molecularWeight=(18.0153,'amu')), Species(label=\"C4H9O-11\", molecule=[Molecule(SMILES=\"[CH2]CCCO\")], molecularWeight=(73.1137,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.16073, 'd13': 2.59098, 'd23': 1.44045}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-4\", molecule=[Molecule(SMILES=\"CCC(C)O\")], molecularWeight=(74.1216,'amu')), Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'))], products=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"C4H9O-4\", molecule=[Molecule(SMILES=\"[CH2]C(O)CC\")], molecularWeight=(73.1137,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.36495, 'd13': 2.28211, 'd23': 0.917993}),\n",
       " (Reaction(reactants=[Species(label=\"C3H8-1\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu')), Species(label=\"C2H3O3\", molecule=[Molecule(SMILES=\"CC(=O)O[O]\")], molecularWeight=(75.0434,'amu'))], products=[Species(label=\"C2H4O3\", molecule=[Molecule(SMILES=\"CC(=O)OO\")], molecularWeight=(76.0514,'amu')), Species(label=\"C3H7-1\", molecule=[Molecule(SMILES=\"C[CH]C\")], molecularWeight=(43.0877,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.2599, 'd13': 2.51965, 'd23': 1.26669}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-12\", molecule=[Molecule(SMILES=\"CC(C)CO\")], molecularWeight=(74.1216,'amu')), Species(label=\"O\", molecule=[Molecule(SMILES=\"[O]\")], molecularWeight=(15.9994,'amu'))], products=[Species(label=\"HO-1\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu')), Species(label=\"C4H9O-12\", molecule=[Molecule(SMILES=\"CC(C)C[O]\")], molecularWeight=(73.1137,'amu'))]),\n",
       "  {'d12': 1.14733, 'd13': 2.27975, 'd23': 1.16904}),\n",
       " (Reaction(reactants=[Species(label=\"C4H6O-3\", molecule=[Molecule(SMILES=\"CC=CC=O\")], molecularWeight=(70.0898,'amu')), Species(label=\"C2H3\", molecule=[Molecule(SMILES=\"[CH]=C\")], molecularWeight=(27.0452,'amu'))], products=[Species(label=\"C2H4\", molecule=[Molecule(SMILES=\"C=C\")], molecularWeight=(28.0532,'amu')), Species(label=\"C4H5O-3\", molecule=[Molecule(SMILES=\"[CH2]C=CC=O\"), Molecule(SMILES=\"C=C[CH]C=O\"), Molecule(SMILES=\"C=CC=C[O]\")], molecularWeight=(69.0819,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.22248, 'd13': 2.72056, 'd23': 1.5076}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-4\", molecule=[Molecule(SMILES=\"CCC(C)O\")], molecularWeight=(74.1216,'amu')), Species(label=\"C2H5\", molecule=[Molecule(SMILES=\"C[CH2]\")], molecularWeight=(29.0611,'amu'))], products=[Species(label=\"C2H6\", molecule=[Molecule(SMILES=\"CC\")], molecularWeight=(30.069,'amu')), Species(label=\"C4H9O-4\", molecule=[Molecule(SMILES=\"[CH2]C(O)CC\")], molecularWeight=(73.1137,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.34814, 'd13': 2.68891, 'd23': 1.34222}),\n",
       " (Reaction(reactants=[Species(label=\"C3H6O-1\", molecule=[Molecule(SMILES=\"CCC=O\")], molecularWeight=(58.0791,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"H2O2\", molecule=[Molecule(SMILES=\"OO\")], molecularWeight=(34.0147,'amu')), Species(label=\"C3H5O-1\", molecule=[Molecule(SMILES=\"CC[C]=O\")], molecularWeight=(57.0712,'amu'))]),\n",
       "  {'d12': 1.28575, 'd13': 2.51299, 'd23': 1.25651}),\n",
       " (Reaction(reactants=[Species(label=\"CH4O\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu')), Species(label=\"C4H9O2\", molecule=[Molecule(SMILES=\"CCC(C)O[O]\")], molecularWeight=(89.1131,'amu'))], products=[Species(label=\"C4H10O2\", molecule=[Molecule(SMILES=\"CCC(C)OO\")], molecularWeight=(90.121,'amu')), Species(label=\"CH3O\", molecule=[Molecule(SMILES=\"[CH2]O\")], molecularWeight=(31.0339,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.30833, 'd13': 2.4966, 'd23': 1.23023}),\n",
       " (Reaction(reactants=[Species(label=\"C4H9O2-1\", molecule=[Molecule(SMILES=\"CC(C)(C)O[O]\")], molecularWeight=(89.1131,'amu')), Species(label=\"CH4\", molecule=[Molecule(SMILES=\"C\")], molecularWeight=(16.0425,'amu'))], products=[Species(label=\"C4H10O2-1\", molecule=[Molecule(SMILES=\"CC(C)(C)OO\")], molecularWeight=(90.121,'amu')), Species(label=\"CH3\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu'))], degeneracy=4.0),\n",
       "  {'d12': 1.3855, 'd13': 2.51739, 'd23': 1.13375}),\n",
       " (Reaction(reactants=[Species(label=\"C2H6\", molecule=[Molecule(SMILES=\"CC\")], molecularWeight=(30.069,'amu')), Species(label=\"C2H3O3\", molecule=[Molecule(SMILES=\"CC(=O)O[O]\")], molecularWeight=(75.0434,'amu'))], products=[Species(label=\"C2H4O3\", molecule=[Molecule(SMILES=\"CC(=O)OO\")], molecularWeight=(76.0514,'amu')), Species(label=\"C2H5\", molecule=[Molecule(SMILES=\"C[CH2]\")], molecularWeight=(29.0611,'amu'))], degeneracy=6.0),\n",
       "  {'d12': 1.28552, 'd13': 2.50953, 'd23': 1.23065}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-8\", molecule=[Molecule(SMILES=\"CCCCO\")], molecularWeight=(74.1216,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"H2O2\", molecule=[Molecule(SMILES=\"OO\")], molecularWeight=(34.0147,'amu')), Species(label=\"C4H9O-8\", molecule=[Molecule(SMILES=\"C[CH]CCO\")], molecularWeight=(73.1137,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.30835, 'd13': 2.49914, 'd23': 1.20304}),\n",
       " (Reaction(reactants=[Species(label=\"C4H9O3-1\", molecule=[Molecule(SMILES=\"CCC(C)(O)O[O]\")], molecularWeight=(105.112,'amu')), Species(label=\"H2O2\", molecule=[Molecule(SMILES=\"OO\")], molecularWeight=(34.0147,'amu'))], products=[Species(label=\"C4H10O3-1\", molecule=[Molecule(SMILES=\"CCC(C)(O)OO\")], molecularWeight=(106.12,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.15913, 'd13': 2.33924, 'd23': 1.20033}),\n",
       " (Reaction(reactants=[Species(label=\"C2H4O2-1\", molecule=[Molecule(SMILES=\"COC=O\")], molecularWeight=(60.052,'amu')), Species(label=\"HO\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu'))], products=[Species(label=\"H2O\", molecule=[Molecule(SMILES=\"O\")], molecularWeight=(18.0153,'amu')), Species(label=\"C2H3O2-1\", molecule=[Molecule(SMILES=\"[CH2]OC=O\")], molecularWeight=(59.044,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.18973, 'd13': 2.50932, 'd23': 1.344}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8O-4\", molecule=[Molecule(SMILES=\"CCCC=O\")], molecularWeight=(72.1057,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"H2O2\", molecule=[Molecule(SMILES=\"OO\")], molecularWeight=(34.0147,'amu')), Species(label=\"C4H7O-4\", molecule=[Molecule(SMILES=\"[CH2]CCC=O\")], molecularWeight=(71.0978,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.32705, 'd13': 2.50451, 'd23': 1.18567}),\n",
       " (Reaction(reactants=[Species(label=\"C4H9O3-2\", molecule=[Molecule(SMILES=\"CC(CCO)O[O]\")], molecularWeight=(105.112,'amu')), Species(label=\"HO2\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"C4H10O3-2\", molecule=[Molecule(SMILES=\"CC(CCO)OO\")], molecularWeight=(106.12,'amu')), Species(label=\"O2\", molecule=[Molecule(SMILES=\"[O][O]\")], molecularWeight=(31.9988,'amu'))]),\n",
       "  {'d12': 1.14228, 'd13': 2.37343, 'd23': 1.237}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-7\", molecule=[Molecule(SMILES=\"CCC(C)O\")], molecularWeight=(74.1216,'amu')), Species(label=\"CH3O\", molecule=[Molecule(SMILES=\"[CH2]O\")], molecularWeight=(31.0339,'amu'))], products=[Species(label=\"CH4O\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu')), Species(label=\"C4H9O-7\", molecule=[Molecule(SMILES=\"CCC(C)[O]\")], molecularWeight=(73.1137,'amu'))]),\n",
       "  {'d12': 1.3546, 'd13': 2.54411, 'd23': 1.20057}),\n",
       " (Reaction(reactants=[Species(label=\"CH4O\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu')), Species(label=\"C3H7O2-1\", molecule=[Molecule(SMILES=\"CCCO[O]\")], molecularWeight=(75.0865,'amu'))], products=[Species(label=\"C3H8O2-1\", molecule=[Molecule(SMILES=\"CCCOO\")], molecularWeight=(76.0944,'amu')), Species(label=\"CH3O\", molecule=[Molecule(SMILES=\"[CH2]O\")], molecularWeight=(31.0339,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.31492, 'd13': 2.52411, 'd23': 1.20983}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-8\", molecule=[Molecule(SMILES=\"CCCCO\")], molecularWeight=(74.1216,'amu')), Species(label=\"CH3O-1\", molecule=[Molecule(SMILES=\"C[O]\")], molecularWeight=(31.0339,'amu'))], products=[Species(label=\"CH4O-1\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu')), Species(label=\"C4H9O-8\", molecule=[Molecule(SMILES=\"C[CH]CCO\")], molecularWeight=(73.1137,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.21085, 'd13': 2.52587, 'd23': 1.31884}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-5\", molecule=[Molecule(SMILES=\"CC(C)(C)O\")], molecularWeight=(74.1216,'amu')), Species(label=\"O2\", molecule=[Molecule(SMILES=\"[O][O]\")], molecularWeight=(31.9988,'amu'))], products=[Species(label=\"HO2\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu')), Species(label=\"C4H9O-5\", molecule=[Molecule(SMILES=\"[CH2]C(C)(C)O\")], molecularWeight=(73.1137,'amu'))], degeneracy=36.0),\n",
       "  {'d12': 1.56254, 'd13': 2.62781, 'd23': 1.06983}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10-2\", molecule=[Molecule(SMILES=\"CC(C)C\")], molecularWeight=(58.1222,'amu')), Species(label=\"C4H9\", molecule=[Molecule(SMILES=\"[CH2]C(C)C\")], molecularWeight=(57.1143,'amu'))], products=[Species(label=\"C4H10\", molecule=[Molecule(SMILES=\"CC(C)C\")], molecularWeight=(58.1222,'amu')), Species(label=\"C4H9-2\", molecule=[Molecule(SMILES=\"C[C](C)C\")], molecularWeight=(57.1143,'amu'))]),\n",
       "  {'d12': 1.30237, 'd13': 2.69707, 'd23': 1.39687}),\n",
       " (Reaction(reactants=[Species(label=\"C2H5O3\", molecule=[Molecule(SMILES=\"COCO[O]\")], molecularWeight=(77.0593,'amu')), Species(label=\"CH2O\", molecule=[Molecule(SMILES=\"C=O\")], molecularWeight=(30.026,'amu'))], products=[Species(label=\"C2H6O3\", molecule=[Molecule(SMILES=\"COCOO\")], molecularWeight=(78.0672,'amu')), Species(label=\"CHO\", molecule=[Molecule(SMILES=\"[CH]=O\")], molecularWeight=(29.018,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.30262, 'd13': 2.50952, 'd23': 1.23375}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8O-5\", molecule=[Molecule(SMILES=\"CCC=CO\")], molecularWeight=(72.1057,'amu')), Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'))], products=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"C4H7O-5\", molecule=[Molecule(SMILES=\"C[CH]C=CO\"), Molecule(SMILES=\"CC=C[CH]O\")], molecularWeight=(71.0978,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.23797, 'd13': 2.30767, 'd23': 1.07312}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-11\", molecule=[Molecule(SMILES=\"CCCCO\")], molecularWeight=(74.1216,'amu')), Species(label=\"CH3O\", molecule=[Molecule(SMILES=\"[CH2]O\")], molecularWeight=(31.0339,'amu'))], products=[Species(label=\"CH4O\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu')), Species(label=\"C4H9O-11\", molecule=[Molecule(SMILES=\"[CH2]CCCO\")], molecularWeight=(73.1137,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.39211, 'd13': 2.7005, 'd23': 1.31742}),\n",
       " (Reaction(reactants=[Species(label=\"C2H4O-3\", molecule=[Molecule(SMILES=\"C=CO\")], molecularWeight=(44.0526,'amu')), Species(label=\"CH3\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu'))], products=[Species(label=\"CH4\", molecule=[Molecule(SMILES=\"C\")], molecularWeight=(16.0425,'amu')), Species(label=\"C2H3O-3\", molecule=[Molecule(SMILES=\"C=C[O]\"), Molecule(SMILES=\"[CH2]C=O\")], molecularWeight=(43.0446,'amu'))]),\n",
       "  {'d12': 1.179, 'd13': 2.50383, 'd23': 1.33028}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10\", molecule=[Molecule(SMILES=\"CC(C)C\")], molecularWeight=(58.1222,'amu')), Species(label=\"CH3O2\", molecule=[Molecule(SMILES=\"CO[O]\")], molecularWeight=(47.0333,'amu'))], products=[Species(label=\"CH4O2\", molecule=[Molecule(SMILES=\"COO\")], molecularWeight=(48.0413,'amu')), Species(label=\"C4H9\", molecule=[Molecule(SMILES=\"[CH2]C(C)C\")], molecularWeight=(57.1143,'amu'))], degeneracy=9.0),\n",
       "  {'d12': 1.34575, 'd13': 2.51703, 'd23': 1.17563}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8O-6\", molecule=[Molecule(SMILES=\"CC(C)C=O\")], molecularWeight=(72.1057,'amu')), Species(label=\"HO\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu'))], products=[Species(label=\"H2O\", molecule=[Molecule(SMILES=\"O\")], molecularWeight=(18.0153,'amu')), Species(label=\"C4H7O-6\", molecule=[Molecule(SMILES=\"[CH2]C(C)C=O\")], molecularWeight=(71.0978,'amu'))], degeneracy=6.0),\n",
       "  {'d12': 1.18852, 'd13': 2.51422, 'd23': 1.3522}),\n",
       " (Reaction(reactants=[Species(label=\"C4H9O3-3\", molecule=[Molecule(SMILES=\"CC(C)C(O)O[O]\")], molecularWeight=(105.112,'amu')), Species(label=\"H2O2\", molecule=[Molecule(SMILES=\"OO\")], molecularWeight=(34.0147,'amu'))], products=[Species(label=\"C4H10O3-3\", molecule=[Molecule(SMILES=\"CC(C)C(O)OO\")], molecularWeight=(106.12,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.18621, 'd13': 2.33583, 'd23': 1.16367}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-3\", molecule=[Molecule(SMILES=\"CC(C)(C)O\")], molecularWeight=(74.1216,'amu')), Species(label=\"CH3O2\", molecule=[Molecule(SMILES=\"CO[O]\")], molecularWeight=(47.0333,'amu'))], products=[Species(label=\"CH4O2\", molecule=[Molecule(SMILES=\"COO\")], molecularWeight=(48.0413,'amu')), Species(label=\"C4H9O-3\", molecule=[Molecule(SMILES=\"CC(C)(C)[O]\")], molecularWeight=(73.1137,'amu'))]),\n",
       "  {'d12': 1.29131, 'd13': 2.35508, 'd23': 1.07627}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-1\", molecule=[Molecule(SMILES=\"CCCCO\")], molecularWeight=(74.1216,'amu')), Species(label=\"CH3\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu'))], products=[Species(label=\"CH4\", molecule=[Molecule(SMILES=\"C\")], molecularWeight=(16.0425,'amu')), Species(label=\"C4H9O-1\", molecule=[Molecule(SMILES=\"CCCC[O]\")], molecularWeight=(73.1137,'amu'))]),\n",
       "  {'d12': 1.23177, 'd13': 2.48667, 'd23': 1.2616}),\n",
       " (Reaction(reactants=[Species(label=\"C2H6\", molecule=[Molecule(SMILES=\"CC\")], molecularWeight=(30.069,'amu')), Species(label=\"C4H9O2\", molecule=[Molecule(SMILES=\"CCC(C)O[O]\")], molecularWeight=(89.1131,'amu'))], products=[Species(label=\"C4H10O2\", molecule=[Molecule(SMILES=\"CCC(C)OO\")], molecularWeight=(90.121,'amu')), Species(label=\"C2H5\", molecule=[Molecule(SMILES=\"C[CH2]\")], molecularWeight=(29.0611,'amu'))], degeneracy=6.0),\n",
       "  {'d12': 1.35101, 'd13': 2.51344, 'd23': 1.1649}),\n",
       " (Reaction(reactants=[Species(label=\"C4H9O2-2\", molecule=[Molecule(SMILES=\"CCCCO[O]\")], molecularWeight=(89.1131,'amu')), Species(label=\"CH2O\", molecule=[Molecule(SMILES=\"C=O\")], molecularWeight=(30.026,'amu'))], products=[Species(label=\"C4H10O2-2\", molecule=[Molecule(SMILES=\"CCCCOO\")], molecularWeight=(90.121,'amu')), Species(label=\"CHO\", molecule=[Molecule(SMILES=\"[CH]=O\")], molecularWeight=(29.018,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.3138, 'd13': 2.50293, 'd23': 1.2206}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-12\", molecule=[Molecule(SMILES=\"CC(C)CO\")], molecularWeight=(74.1216,'amu')), Species(label=\"CH3O2\", molecule=[Molecule(SMILES=\"CO[O]\")], molecularWeight=(47.0333,'amu'))], products=[Species(label=\"CH4O2\", molecule=[Molecule(SMILES=\"COO\")], molecularWeight=(48.0413,'amu')), Species(label=\"C4H9O-12\", molecule=[Molecule(SMILES=\"CC(C)C[O]\")], molecularWeight=(73.1137,'amu'))]),\n",
       "  {'d12': 1.289, 'd13': 2.35144, 'd23': 1.07655}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8O-5\", molecule=[Molecule(SMILES=\"CCC=CO\")], molecularWeight=(72.1057,'amu')), Species(label=\"O\", molecule=[Molecule(SMILES=\"[O]\")], molecularWeight=(15.9994,'amu'))], products=[Species(label=\"HO-1\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu')), Species(label=\"C4H7O-5\", molecule=[Molecule(SMILES=\"C[CH]C=CO\"), Molecule(SMILES=\"CC=C[CH]O\")], molecularWeight=(71.0978,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.16705, 'd13': 2.60424, 'd23': 1.49674}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8O-2\", molecule=[Molecule(SMILES=\"CC(C)C=O\")], molecularWeight=(72.1057,'amu')), Species(label=\"HO\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu'))], products=[Species(label=\"H2O\", molecule=[Molecule(SMILES=\"O\")], molecularWeight=(18.0153,'amu')), Species(label=\"C4H7O-2\", molecule=[Molecule(SMILES=\"CC(C)[C]=O\")], molecularWeight=(71.0978,'amu'))]),\n",
       "  {'d12': 1.13985, 'd13': 2.73101, 'd23': 1.66881}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8O-7\", molecule=[Molecule(SMILES=\"CCC(C)=O\")], molecularWeight=(72.1057,'amu')), Species(label=\"C2H5\", molecule=[Molecule(SMILES=\"C[CH2]\")], molecularWeight=(29.0611,'amu'))], products=[Species(label=\"C2H6\", molecule=[Molecule(SMILES=\"CC\")], molecularWeight=(30.069,'amu')), Species(label=\"C4H7O-7\", molecule=[Molecule(SMILES=\"[CH2]C(=O)CC\"), Molecule(SMILES=\"C=C([O])CC\")], molecularWeight=(71.0978,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.30349, 'd13': 2.68906, 'd23': 1.39075}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8O\", molecule=[Molecule(SMILES=\"CCC(C)=O\")], molecularWeight=(72.1057,'amu')), Species(label=\"CH3O2\", molecule=[Molecule(SMILES=\"CO[O]\")], molecularWeight=(47.0333,'amu'))], products=[Species(label=\"CH4O2\", molecule=[Molecule(SMILES=\"COO\")], molecularWeight=(48.0413,'amu')), Species(label=\"C4H7O\", molecule=[Molecule(SMILES=\"[CH2]CC(C)=O\")], molecularWeight=(71.0978,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.35257, 'd13': 2.50215, 'd23': 1.16999}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10\", molecule=[Molecule(SMILES=\"CC(C)C\")], molecularWeight=(58.1222,'amu')), Species(label=\"C2H3O3\", molecule=[Molecule(SMILES=\"CC(=O)O[O]\")], molecularWeight=(75.0434,'amu'))], products=[Species(label=\"C2H4O3\", molecule=[Molecule(SMILES=\"CC(=O)OO\")], molecularWeight=(76.0514,'amu')), Species(label=\"C4H9\", molecule=[Molecule(SMILES=\"[CH2]C(C)C\")], molecularWeight=(57.1143,'amu'))], degeneracy=9.0),\n",
       "  {'d12': 1.28781, 'd13': 2.51429, 'd23': 1.23203}),\n",
       " (Reaction(reactants=[Species(label=\"C2H4O2-1\", molecule=[Molecule(SMILES=\"COC=O\")], molecularWeight=(60.052,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"H2O2\", molecule=[Molecule(SMILES=\"OO\")], molecularWeight=(34.0147,'amu')), Species(label=\"C2H3O2-1\", molecule=[Molecule(SMILES=\"[CH2]OC=O\")], molecularWeight=(59.044,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.35568, 'd13': 2.50829, 'd23': 1.16276}),\n",
       " (Reaction(reactants=[Species(label=\"C2H4O2-2\", molecule=[Molecule(SMILES=\"COC=O\")], molecularWeight=(60.052,'amu')), Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'))], products=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"C2H3O2-2\", molecule=[Molecule(SMILES=\"CO[C]=O\")], molecularWeight=(59.044,'amu'))]),\n",
       "  {'d12': 1.32147, 'd13': 2.29595, 'd23': 0.97553}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8O-4\", molecule=[Molecule(SMILES=\"CCCC=O\")], molecularWeight=(72.1057,'amu')), Species(label=\"CH3O2\", molecule=[Molecule(SMILES=\"CO[O]\")], molecularWeight=(47.0333,'amu'))], products=[Species(label=\"CH4O2\", molecule=[Molecule(SMILES=\"COO\")], molecularWeight=(48.0413,'amu')), Species(label=\"C4H7O-4\", molecule=[Molecule(SMILES=\"[CH2]CCC=O\")], molecularWeight=(71.0978,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.363, 'd13': 2.51388, 'd23': 1.16052}),\n",
       " (Reaction(reactants=[Species(label=\"C3H6O-1\", molecule=[Molecule(SMILES=\"CCC=O\")], molecularWeight=(58.0791,'amu')), Species(label=\"CH3O2\", molecule=[Molecule(SMILES=\"CO[O]\")], molecularWeight=(47.0333,'amu'))], products=[Species(label=\"CH4O2\", molecule=[Molecule(SMILES=\"COO\")], molecularWeight=(48.0413,'amu')), Species(label=\"C3H5O-1\", molecule=[Molecule(SMILES=\"CC[C]=O\")], molecularWeight=(57.0712,'amu'))]),\n",
       "  {'d12': 1.29837, 'd13': 2.52349, 'd23': 1.24567}),\n",
       " (Reaction(reactants=[Species(label=\"C3H6O-2\", molecule=[Molecule(SMILES=\"C=CCO\")], molecularWeight=(58.0791,'amu')), Species(label=\"CH3\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu'))], products=[Species(label=\"CH4\", molecule=[Molecule(SMILES=\"C\")], molecularWeight=(16.0425,'amu')), Species(label=\"C3H5O-2\", molecule=[Molecule(SMILES=\"C=[C]CO\")], molecularWeight=(57.0712,'amu'))]),\n",
       "  {'d12': 1.34703, 'd13': 2.67071, 'd23': 1.32482}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-7\", molecule=[Molecule(SMILES=\"CCC(C)O\")], molecularWeight=(74.1216,'amu')), Species(label=\"HO\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu'))], products=[Species(label=\"H2O\", molecule=[Molecule(SMILES=\"O\")], molecularWeight=(18.0153,'amu')), Species(label=\"C4H9O-7\", molecule=[Molecule(SMILES=\"CCC(C)[O]\")], molecularWeight=(73.1137,'amu'))]),\n",
       "  {'d12': 1.05914, 'd13': 2.255, 'd23': 1.29438}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-1\", molecule=[Molecule(SMILES=\"CCCCO\")], molecularWeight=(74.1216,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"H2O2\", molecule=[Molecule(SMILES=\"OO\")], molecularWeight=(34.0147,'amu')), Species(label=\"C4H9O-1\", molecule=[Molecule(SMILES=\"CCCC[O]\")], molecularWeight=(73.1137,'amu'))]),\n",
       "  {'d12': 1.25222, 'd13': 2.33214, 'd23': 1.09648}),\n",
       " (Reaction(reactants=[Species(label=\"C3H6O-2\", molecule=[Molecule(SMILES=\"C=CCO\")], molecularWeight=(58.0791,'amu')), Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'))], products=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"C3H5O-2\", molecule=[Molecule(SMILES=\"C=[C]CO\")], molecularWeight=(57.0712,'amu'))]),\n",
       "  {'d12': 1.39335, 'd13': 2.29131, 'd23': 0.898102}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-4\", molecule=[Molecule(SMILES=\"CCC(C)O\")], molecularWeight=(74.1216,'amu')), Species(label=\"CH3O\", molecule=[Molecule(SMILES=\"[CH2]O\")], molecularWeight=(31.0339,'amu'))], products=[Species(label=\"CH4O\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu')), Species(label=\"C4H9O-4\", molecule=[Molecule(SMILES=\"[CH2]C(O)CC\")], molecularWeight=(73.1137,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.40795, 'd13': 2.70647, 'd23': 1.30244}),\n",
       " (Reaction(reactants=[Species(label=\"CH3O2\", molecule=[Molecule(SMILES=\"CO[O]\")], molecularWeight=(47.0333,'amu')), Species(label=\"C2H4O-1\", molecule=[Molecule(SMILES=\"CC=O\")], molecularWeight=(44.0526,'amu'))], products=[Species(label=\"CH4O2\", molecule=[Molecule(SMILES=\"COO\")], molecularWeight=(48.0413,'amu')), Species(label=\"C2H3O-1\", molecule=[Molecule(SMILES=\"C[C]=O\")], molecularWeight=(43.0446,'amu'))]),\n",
       "  {'d12': 1.29978, 'd13': 2.52368, 'd23': 1.24399}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O\", molecule=[Molecule(SMILES=\"CC(C)CO\")], molecularWeight=(74.1216,'amu')), Species(label=\"O\", molecule=[Molecule(SMILES=\"[O]\")], molecularWeight=(15.9994,'amu'))], products=[Species(label=\"HO-1\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu')), Species(label=\"C4H9O\", molecule=[Molecule(SMILES=\"[CH2]C(C)CO\")], molecularWeight=(73.1137,'amu'))], degeneracy=6.0),\n",
       "  {'d12': 1.27958, 'd13': 2.50958, 'd23': 1.23479}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8-3\", molecule=[Molecule(SMILES=\"CC=CC\")], molecularWeight=(56.1063,'amu')), Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'))], products=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"C4H7-3\", molecule=[Molecule(SMILES=\"[CH2]C=CC\"), Molecule(SMILES=\"C=C[CH]C\")], molecularWeight=(55.0984,'amu'))], degeneracy=6.0),\n",
       "  {'d12': 1.26072, 'd13': 2.28979, 'd23': 1.03036}),\n",
       " (Reaction(reactants=[Species(label=\"C2H6O\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"HO\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu'))], products=[Species(label=\"H2O\", molecule=[Molecule(SMILES=\"O\")], molecularWeight=(18.0153,'amu')), Species(label=\"C2H5O\", molecule=[Molecule(SMILES=\"C[CH]O\")], molecularWeight=(45.0605,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.14482, 'd13': 2.59898, 'd23': 1.53008}),\n",
       " (Reaction(reactants=[Species(label=\"CH2-1\", molecule=[Molecule(SMILES=\"[CH2]\")], molecularWeight=(14.0266,'amu')), Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'))], products=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"CH\", molecule=[Molecule(SMILES=\"[CH]\")], molecularWeight=(13.0186,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.45402, 'd13': 2.25662, 'd23': 0.823648}),\n",
       " (Reaction(reactants=[Species(label=\"CH2O\", molecule=[Molecule(SMILES=\"C=O\")], molecularWeight=(30.026,'amu')), Species(label=\"C3H5O3\", molecule=[Molecule(SMILES=\"CC(=O)CO[O]\")], molecularWeight=(89.07,'amu'))], products=[Species(label=\"C3H6O3\", molecule=[Molecule(SMILES=\"CC(=O)COO\")], molecularWeight=(90.0779,'amu')), Species(label=\"CHO\", molecule=[Molecule(SMILES=\"[CH]=O\")], molecularWeight=(29.018,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.24689, 'd13': 2.55044, 'd23': 1.31131}),\n",
       " (Reaction(reactants=[Species(label=\"C3H8\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu')), Species(label=\"HO\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu'))], products=[Species(label=\"H2O\", molecule=[Molecule(SMILES=\"O\")], molecularWeight=(18.0153,'amu')), Species(label=\"C3H7\", molecule=[Molecule(SMILES=\"[CH2]CC\")], molecularWeight=(43.0877,'amu'))], degeneracy=6.0),\n",
       "  {'d12': 1.1636, 'd13': 2.58203, 'd23': 1.43006}),\n",
       " (Reaction(reactants=[Species(label=\"C2H4O-2\", molecule=[Molecule(SMILES=\"C1CO1\")], molecularWeight=(44.0526,'amu')), Species(label=\"CH3\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu'))], products=[Species(label=\"CH4\", molecule=[Molecule(SMILES=\"C\")], molecularWeight=(16.0425,'amu')), Species(label=\"C2H3O-2\", molecule=[Molecule(SMILES=\"[CH]1CO1\")], molecularWeight=(43.0446,'amu'))], degeneracy=4.0),\n",
       "  {'d12': 1.31996, 'd13': 2.66462, 'd23': 1.35367}),\n",
       " (Reaction(reactants=[Species(label=\"CH3O2\", molecule=[Molecule(SMILES=\"CO[O]\")], molecularWeight=(47.0333,'amu')), Species(label=\"CH2O\", molecule=[Molecule(SMILES=\"C=O\")], molecularWeight=(30.026,'amu'))], products=[Species(label=\"CH4O2\", molecule=[Molecule(SMILES=\"COO\")], molecularWeight=(48.0413,'amu')), Species(label=\"CHO\", molecule=[Molecule(SMILES=\"[CH]=O\")], molecularWeight=(29.018,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.28644, 'd13': 2.50143, 'd23': 1.25819}),\n",
       " (Reaction(reactants=[Species(label=\"C2H4O-2\", molecule=[Molecule(SMILES=\"C1CO1\")], molecularWeight=(44.0526,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"H2O2\", molecule=[Molecule(SMILES=\"OO\")], molecularWeight=(34.0147,'amu')), Species(label=\"C2H3O-2\", molecule=[Molecule(SMILES=\"[CH]1CO1\")], molecularWeight=(43.0446,'amu'))], degeneracy=4.0),\n",
       "  {'d12': 1.3576, 'd13': 2.46923, 'd23': 1.15135}),\n",
       " (Reaction(reactants=[Species(label=\"C4H6-2\", molecule=[Molecule(SMILES=\"C=C=CC\")], molecularWeight=(54.0904,'amu')), Species(label=\"CH3\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu'))], products=[Species(label=\"CH4\", molecule=[Molecule(SMILES=\"C\")], molecularWeight=(16.0425,'amu')), Species(label=\"C4H5-2\", molecule=[Molecule(SMILES=\"[CH2]C=C=C\"), Molecule(SMILES=\"C=[C]C=C\")], molecularWeight=(53.0825,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.26602, 'd13': 2.7064, 'd23': 1.4409}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-9\", molecule=[Molecule(SMILES=\"CCC(C)O\")], molecularWeight=(74.1216,'amu')), Species(label=\"CH3\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu'))], products=[Species(label=\"CH4\", molecule=[Molecule(SMILES=\"C\")], molecularWeight=(16.0425,'amu')), Species(label=\"C4H9O-9\", molecule=[Molecule(SMILES=\"[CH2]CC(C)O\")], molecularWeight=(73.1137,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.31226, 'd13': 2.68362, 'd23': 1.37373}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-10\", molecule=[Molecule(SMILES=\"CCCCO\")], molecularWeight=(74.1216,'amu')), Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'))], products=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"C4H9O-10\", molecule=[Molecule(SMILES=\"CC[CH]CO\")], molecularWeight=(73.1137,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.33531, 'd13': 2.27978, 'd23': 0.945076}),\n",
       " (Reaction(reactants=[Species(label=\"C3H4O-1\", molecule=[Molecule(SMILES=\"C=CC=O\")], molecularWeight=(56.0633,'amu')), Species(label=\"C4H9O2-2\", molecule=[Molecule(SMILES=\"CCCCO[O]\")], molecularWeight=(89.1131,'amu'))], products=[Species(label=\"C4H10O2-2\", molecule=[Molecule(SMILES=\"CCCCOO\")], molecularWeight=(90.121,'amu')), Species(label=\"C3H3O-1\", molecule=[Molecule(SMILES=\"C=C[C]=O\"), Molecule(SMILES=\"[CH2]C=C=O\")], molecularWeight=(55.0553,'amu'))]),\n",
       "  {'d12': 1.29003, 'd13': 2.53106, 'd23': 1.25859}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-5\", molecule=[Molecule(SMILES=\"CC(C)(C)O\")], molecularWeight=(74.1216,'amu')), Species(label=\"CH3\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu'))], products=[Species(label=\"CH4\", molecule=[Molecule(SMILES=\"C\")], molecularWeight=(16.0425,'amu')), Species(label=\"C4H9O-5\", molecule=[Molecule(SMILES=\"[CH2]C(C)(C)O\")], molecularWeight=(73.1137,'amu'))], degeneracy=9.0),\n",
       "  {'d12': 1.31788, 'd13': 2.69122, 'd23': 1.37493}),\n",
       " (Reaction(reactants=[Species(label=\"C2H4O2-2\", molecule=[Molecule(SMILES=\"COC=O\")], molecularWeight=(60.052,'amu')), Species(label=\"CH3\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu'))], products=[Species(label=\"CH4\", molecule=[Molecule(SMILES=\"C\")], molecularWeight=(16.0425,'amu')), Species(label=\"C2H3O2-2\", molecule=[Molecule(SMILES=\"CO[C]=O\")], molecularWeight=(59.044,'amu'))]),\n",
       "  {'d12': 1.30649, 'd13': 2.70146, 'd23': 1.39624}),\n",
       " (Reaction(reactants=[Species(label=\"C3H4O-1\", molecule=[Molecule(SMILES=\"C=CC=O\")], molecularWeight=(56.0633,'amu')), Species(label=\"CH3O-1\", molecule=[Molecule(SMILES=\"C[O]\")], molecularWeight=(31.0339,'amu'))], products=[Species(label=\"CH4O-1\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu')), Species(label=\"C3H3O-1\", molecule=[Molecule(SMILES=\"C=C[C]=O\"), Molecule(SMILES=\"[CH2]C=C=O\")], molecularWeight=(55.0553,'amu'))]),\n",
       "  {'d12': 1.19229, 'd13': 2.5516, 'd23': 1.38276}),\n",
       " (Reaction(reactants=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"C3H7O2-1\", molecule=[Molecule(SMILES=\"CCCO[O]\")], molecularWeight=(75.0865,'amu'))], products=[Species(label=\"C3H8O2-1\", molecule=[Molecule(SMILES=\"CCCOO\")], molecularWeight=(76.0944,'amu')), Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.00806, 'd13': 2.12085, 'd23': 1.11579}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10-3\", molecule=[Molecule(SMILES=\"CCCC\")], molecularWeight=(58.1222,'amu')), Species(label=\"C2H5O-2\", molecule=[Molecule(SMILES=\"CC[O]\")], molecularWeight=(45.0605,'amu'))], products=[Species(label=\"C2H6O-2\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C4H9-3\", molecule=[Molecule(SMILES=\"[CH2]CCC\")], molecularWeight=(57.1143,'amu'))], degeneracy=6.0),\n",
       "  {'d12': 1.2415, 'd13': 2.5083, 'd23': 1.27249}),\n",
       " (Reaction(reactants=[Species(label=\"C2H4O2\", molecule=[Molecule(SMILES=\"O=CCO\")], molecularWeight=(60.052,'amu')), Species(label=\"CH3\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu'))], products=[Species(label=\"CH4\", molecule=[Molecule(SMILES=\"C\")], molecularWeight=(16.0425,'amu')), Species(label=\"C2H3O2\", molecule=[Molecule(SMILES=\"O=[C]CO\")], molecularWeight=(59.044,'amu'))]),\n",
       "  {'d12': 1.26658, 'd13': 2.76299, 'd23': 1.49673}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-12\", molecule=[Molecule(SMILES=\"CC(C)CO\")], molecularWeight=(74.1216,'amu')), Species(label=\"CHO\", molecule=[Molecule(SMILES=\"[CH]=O\")], molecularWeight=(29.018,'amu'))], products=[Species(label=\"CH2O\", molecule=[Molecule(SMILES=\"C=O\")], molecularWeight=(30.026,'amu')), Species(label=\"C4H9O-12\", molecule=[Molecule(SMILES=\"CC(C)C[O]\")], molecularWeight=(73.1137,'amu'))]),\n",
       "  {'d12': 1.41203, 'd13': 2.56616, 'd23': 1.18724}),\n",
       " (Reaction(reactants=[Species(label=\"C2H4O2-1\", molecule=[Molecule(SMILES=\"COC=O\")], molecularWeight=(60.052,'amu')), Species(label=\"CH3O-1\", molecule=[Molecule(SMILES=\"C[O]\")], molecularWeight=(31.0339,'amu'))], products=[Species(label=\"CH4O-1\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu')), Species(label=\"C2H3O2-1\", molecule=[Molecule(SMILES=\"[CH2]OC=O\")], molecularWeight=(59.044,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.24533, 'd13': 2.49963, 'd23': 1.2632}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8O-8\", molecule=[Molecule(SMILES=\"CCC(C)=O\")], molecularWeight=(72.1057,'amu')), Species(label=\"C2H5\", molecule=[Molecule(SMILES=\"C[CH2]\")], molecularWeight=(29.0611,'amu'))], products=[Species(label=\"C2H6\", molecule=[Molecule(SMILES=\"CC\")], molecularWeight=(30.069,'amu')), Species(label=\"C4H7O-8\", molecule=[Molecule(SMILES=\"C[CH]C(C)=O\"), Molecule(SMILES=\"CC=C(C)[O]\")], molecularWeight=(71.0978,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.27923, 'd13': 2.69597, 'd23': 1.42849}),\n",
       " (Reaction(reactants=[Species(label=\"C3H8-1\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu')), Species(label=\"CH3O-1\", molecule=[Molecule(SMILES=\"C[O]\")], molecularWeight=(31.0339,'amu'))], products=[Species(label=\"CH4O-1\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu')), Species(label=\"C3H7-1\", molecule=[Molecule(SMILES=\"C[CH]C\")], molecularWeight=(43.0877,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.209, 'd13': 2.52811, 'd23': 1.32351}),\n",
       " (Reaction(reactants=[Species(label=\"C4H7O-9\", molecule=[Molecule(SMILES=\"[CH2]C(=C)CO\"), Molecule(SMILES=\"[CH2]C(=C)CO\")], molecularWeight=(71.0978,'amu')), Species(label=\"CH2O\", molecule=[Molecule(SMILES=\"C=O\")], molecularWeight=(30.026,'amu'))], products=[Species(label=\"C4H8O-9\", molecule=[Molecule(SMILES=\"C=C(C)CO\")], molecularWeight=(72.1057,'amu')), Species(label=\"CHO\", molecule=[Molecule(SMILES=\"[CH]=O\")], molecularWeight=(29.018,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.35515, 'd13': 2.71187, 'd23': 1.37831}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10-3\", molecule=[Molecule(SMILES=\"CCCC\")], molecularWeight=(58.1222,'amu')), Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'))], products=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"C4H9-3\", molecule=[Molecule(SMILES=\"[CH2]CCC\")], molecularWeight=(57.1143,'amu'))], degeneracy=6.0),\n",
       "  {'d12': 1.35943, 'd13': 2.27971, 'd23': 0.923213}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-2\", molecule=[Molecule(SMILES=\"CCC(C)O\")], molecularWeight=(74.1216,'amu')), Species(label=\"CHO\", molecule=[Molecule(SMILES=\"[CH]=O\")], molecularWeight=(29.018,'amu'))], products=[Species(label=\"CH2O\", molecule=[Molecule(SMILES=\"C=O\")], molecularWeight=(30.026,'amu')), Species(label=\"C4H9O-2\", molecule=[Molecule(SMILES=\"C[CH]C(C)O\")], molecularWeight=(73.1137,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.44073, 'd13': 2.67447, 'd23': 1.29618}),\n",
       " (Reaction(reactants=[Species(label=\"C2H5O3\", molecule=[Molecule(SMILES=\"COCO[O]\")], molecularWeight=(77.0593,'amu')), Species(label=\"C2H4O-1\", molecule=[Molecule(SMILES=\"CC=O\")], molecularWeight=(44.0526,'amu'))], products=[Species(label=\"C2H6O3\", molecule=[Molecule(SMILES=\"COCOO\")], molecularWeight=(78.0672,'amu')), Species(label=\"C2H3O-1\", molecule=[Molecule(SMILES=\"C[C]=O\")], molecularWeight=(43.0446,'amu'))]),\n",
       "  {'d12': 1.26421, 'd13': 2.53207, 'd23': 1.29584}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-13\", molecule=[Molecule(SMILES=\"CC(C)CO\")], molecularWeight=(74.1216,'amu')), Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'))], products=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"C4H9O-13\", molecule=[Molecule(SMILES=\"C[C](C)CO\")], molecularWeight=(73.1137,'amu'))]),\n",
       "  {'d12': 1.29884, 'd13': 2.27889, 'd23': 0.980083}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8-2\", molecule=[Molecule(SMILES=\"C=C(C)C\")], molecularWeight=(56.1063,'amu')), Species(label=\"HO\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu'))], products=[Species(label=\"H2O\", molecule=[Molecule(SMILES=\"O\")], molecularWeight=(18.0153,'amu')), Species(label=\"C4H7-2\", molecule=[Molecule(SMILES=\"[CH2]C(=C)C\"), Molecule(SMILES=\"[CH2]C(=C)C\")], molecularWeight=(55.0984,'amu'))], degeneracy=6.0),\n",
       "  {'d12': 1.15777, 'd13': 2.59631, 'd23': 1.46779}),\n",
       " (Reaction(reactants=[Species(label=\"C2H4O-3\", molecule=[Molecule(SMILES=\"C=CO\")], molecularWeight=(44.0526,'amu')), Species(label=\"O2\", molecule=[Molecule(SMILES=\"[O][O]\")], molecularWeight=(31.9988,'amu'))], products=[Species(label=\"HO2\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu')), Species(label=\"C2H3O-3\", molecule=[Molecule(SMILES=\"C=C[O]\"), Molecule(SMILES=\"[CH2]C=O\")], molecularWeight=(43.0446,'amu'))], degeneracy=4.0),\n",
       "  {'d12': 1.29506, 'd13': 2.38434, 'd23': 1.11295}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8O\", molecule=[Molecule(SMILES=\"CCC(C)=O\")], molecularWeight=(72.1057,'amu')), Species(label=\"O2\", molecule=[Molecule(SMILES=\"[O][O]\")], molecularWeight=(31.9988,'amu'))], products=[Species(label=\"HO2\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu')), Species(label=\"C4H7O\", molecule=[Molecule(SMILES=\"[CH2]CC(C)=O\")], molecularWeight=(71.0978,'amu'))], degeneracy=12.0),\n",
       "  {'d12': 1.57351, 'd13': 2.6273, 'd23': 1.06683}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10-3\", molecule=[Molecule(SMILES=\"CCCC\")], molecularWeight=(58.1222,'amu')), Species(label=\"C2H5\", molecule=[Molecule(SMILES=\"C[CH2]\")], molecularWeight=(29.0611,'amu'))], products=[Species(label=\"C2H6\", molecule=[Molecule(SMILES=\"CC\")], molecularWeight=(30.069,'amu')), Species(label=\"C4H9-3\", molecule=[Molecule(SMILES=\"[CH2]CCC\")], molecularWeight=(57.1143,'amu'))], degeneracy=6.0),\n",
       "  {'d12': 1.34236, 'd13': 2.68247, 'd23': 1.3442}),\n",
       " (Reaction(reactants=[Species(label=\"C3H4O-1\", molecule=[Molecule(SMILES=\"C=CC=O\")], molecularWeight=(56.0633,'amu')), Species(label=\"HO\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu'))], products=[Species(label=\"H2O\", molecule=[Molecule(SMILES=\"O\")], molecularWeight=(18.0153,'amu')), Species(label=\"C3H3O-1\", molecule=[Molecule(SMILES=\"C=C[C]=O\"), Molecule(SMILES=\"[CH2]C=C=O\")], molecularWeight=(55.0553,'amu'))]),\n",
       "  {'d12': 1.14075, 'd13': 2.68618, 'd23': 1.61152}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-10\", molecule=[Molecule(SMILES=\"CCCCO\")], molecularWeight=(74.1216,'amu')), Species(label=\"O\", molecule=[Molecule(SMILES=\"[O]\")], molecularWeight=(15.9994,'amu'))], products=[Species(label=\"HO-1\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu')), Species(label=\"C4H9O-10\", molecule=[Molecule(SMILES=\"CC[CH]CO\")], molecularWeight=(73.1137,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.2608, 'd13': 2.51552, 'd23': 1.25596}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10-2\", molecule=[Molecule(SMILES=\"CC(C)C\")], molecularWeight=(58.1222,'amu')), Species(label=\"C2H3O3\", molecule=[Molecule(SMILES=\"CC(=O)O[O]\")], molecularWeight=(75.0434,'amu'))], products=[Species(label=\"C2H4O3\", molecule=[Molecule(SMILES=\"CC(=O)OO\")], molecularWeight=(76.0514,'amu')), Species(label=\"C4H9-2\", molecule=[Molecule(SMILES=\"C[C](C)C\")], molecularWeight=(57.1143,'amu'))]),\n",
       "  {'d12': 1.23972, 'd13': 2.53767, 'd23': 1.30185}),\n",
       " (Reaction(reactants=[Species(label=\"C2H4O-2\", molecule=[Molecule(SMILES=\"C1CO1\")], molecularWeight=(44.0526,'amu')), Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'))], products=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"C2H3O-2\", molecule=[Molecule(SMILES=\"[CH]1CO1\")], molecularWeight=(43.0446,'amu'))], degeneracy=4.0),\n",
       "  {'d12': 1.35719, 'd13': 2.27789, 'd23': 0.923602}),\n",
       " (Reaction(reactants=[Species(label=\"C3H4O-1\", molecule=[Molecule(SMILES=\"C=CC=O\")], molecularWeight=(56.0633,'amu')), Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'))], products=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"C3H3O-1\", molecule=[Molecule(SMILES=\"C=C[C]=O\"), Molecule(SMILES=\"[CH2]C=C=O\")], molecularWeight=(55.0553,'amu'))]),\n",
       "  {'d12': 1.2736, 'd13': 2.33744, 'd23': 1.06431}),\n",
       " (Reaction(reactants=[Species(label=\"C4H9O2\", molecule=[Molecule(SMILES=\"CCC(C)O[O]\")], molecularWeight=(89.1131,'amu')), Species(label=\"HO2\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"C4H10O2\", molecule=[Molecule(SMILES=\"CCC(C)OO\")], molecularWeight=(90.121,'amu')), Species(label=\"O2\", molecule=[Molecule(SMILES=\"[O][O]\")], molecularWeight=(31.9988,'amu'))]),\n",
       "  {'d12': 1.11669, 'd13': 2.38898, 'd23': 1.27233}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8O-1\", molecule=[Molecule(SMILES=\"C=C(O)CC\")], molecularWeight=(72.1057,'amu')), Species(label=\"O\", molecule=[Molecule(SMILES=\"[O]\")], molecularWeight=(15.9994,'amu'))], products=[Species(label=\"HO-1\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu')), Species(label=\"C4H7O-1\", molecule=[Molecule(SMILES=\"C=C(O)[CH]C\"), Molecule(SMILES=\"[CH2]C(O)=CC\")], molecularWeight=(71.0978,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.22398, 'd13': 2.52894, 'd23': 1.33706}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8-4\", molecule=[Molecule(SMILES=\"C=CCC\")], molecularWeight=(56.1063,'amu')), Species(label=\"HO\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu'))], products=[Species(label=\"H2O\", molecule=[Molecule(SMILES=\"O\")], molecularWeight=(18.0153,'amu')), Species(label=\"C4H7-4\", molecule=[Molecule(SMILES=\"C=[C]CC\")], molecularWeight=(55.0984,'amu'))]),\n",
       "  {'d12': 1.17108, 'd13': 2.53319, 'd23': 1.38566}),\n",
       " (Reaction(reactants=[Species(label=\"C4H9O2-2\", molecule=[Molecule(SMILES=\"CCCCO[O]\")], molecularWeight=(89.1131,'amu')), Species(label=\"C2H4O-1\", molecule=[Molecule(SMILES=\"CC=O\")], molecularWeight=(44.0526,'amu'))], products=[Species(label=\"C4H10O2-2\", molecule=[Molecule(SMILES=\"CCCCOO\")], molecularWeight=(90.121,'amu')), Species(label=\"C2H3O-1\", molecule=[Molecule(SMILES=\"C[C]=O\")], molecularWeight=(43.0446,'amu'))]),\n",
       "  {'d12': 1.28434, 'd13': 2.53356, 'd23': 1.27035}),\n",
       " (Reaction(reactants=[Species(label=\"C4H9O2-1\", molecule=[Molecule(SMILES=\"CC(C)(C)O[O]\")], molecularWeight=(89.1131,'amu')), Species(label=\"C2H4O-1\", molecule=[Molecule(SMILES=\"CC=O\")], molecularWeight=(44.0526,'amu'))], products=[Species(label=\"C4H10O2-1\", molecule=[Molecule(SMILES=\"CC(C)(C)OO\")], molecularWeight=(90.121,'amu')), Species(label=\"C2H3O-1\", molecule=[Molecule(SMILES=\"C[C]=O\")], molecularWeight=(43.0446,'amu'))]),\n",
       "  {'d12': 1.30065, 'd13': 2.53603, 'd23': 1.24038}),\n",
       " (Reaction(reactants=[Species(label=\"C2H5O2\", molecule=[Molecule(SMILES=\"CCO[O]\")], molecularWeight=(61.0599,'amu')), Species(label=\"HO2\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"C2H6O2\", molecule=[Molecule(SMILES=\"CCOO\")], molecularWeight=(62.0678,'amu')), Species(label=\"O2\", molecule=[Molecule(SMILES=\"[O][O]\")], molecularWeight=(31.9988,'amu'))]),\n",
       "  {'d12': 1.08484, 'd13': 2.39177, 'd23': 1.33634}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-11\", molecule=[Molecule(SMILES=\"CCCCO\")], molecularWeight=(74.1216,'amu')), Species(label=\"CH3\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu'))], products=[Species(label=\"CH4\", molecule=[Molecule(SMILES=\"C\")], molecularWeight=(16.0425,'amu')), Species(label=\"C4H9O-11\", molecule=[Molecule(SMILES=\"[CH2]CCCO\")], molecularWeight=(73.1137,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.31274, 'd13': 2.68299, 'd23': 1.37312}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-6\", molecule=[Molecule(SMILES=\"CCCCO\")], molecularWeight=(74.1216,'amu')), Species(label=\"HO\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu'))], products=[Species(label=\"H2O\", molecule=[Molecule(SMILES=\"O\")], molecularWeight=(18.0153,'amu')), Species(label=\"C4H9O-6\", molecule=[Molecule(SMILES=\"CCC[CH]O\")], molecularWeight=(73.1137,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.14646, 'd13': 2.57079, 'd23': 1.5442}),\n",
       " (Reaction(reactants=[Species(label=\"C3H7O2-1\", molecule=[Molecule(SMILES=\"CCCO[O]\")], molecularWeight=(75.0865,'amu')), Species(label=\"C2H4O-1\", molecule=[Molecule(SMILES=\"CC=O\")], molecularWeight=(44.0526,'amu'))], products=[Species(label=\"C3H8O2-1\", molecule=[Molecule(SMILES=\"CCCOO\")], molecularWeight=(76.0944,'amu')), Species(label=\"C2H3O-1\", molecule=[Molecule(SMILES=\"C[C]=O\")], molecularWeight=(43.0446,'amu'))]),\n",
       "  {'d12': 1.28334, 'd13': 2.52814, 'd23': 1.27133}),\n",
       " (Reaction(reactants=[Species(label=\"CH4O\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu')), Species(label=\"C2H5O2\", molecule=[Molecule(SMILES=\"CCO[O]\")], molecularWeight=(61.0599,'amu'))], products=[Species(label=\"C2H6O2\", molecule=[Molecule(SMILES=\"CCOO\")], molecularWeight=(62.0678,'amu')), Species(label=\"CH3O\", molecule=[Molecule(SMILES=\"[CH2]O\")], molecularWeight=(31.0339,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.30384, 'd13': 2.48474, 'd23': 1.23424}),\n",
       " (Reaction(reactants=[Species(label=\"HO2\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"H2O2\", molecule=[Molecule(SMILES=\"OO\")], molecularWeight=(34.0147,'amu')), Species(label=\"O2\", molecule=[Molecule(SMILES=\"[O][O]\")], molecularWeight=(31.9988,'amu'))]),\n",
       "  {'d12': 1.06982, 'd13': 2.39795, 'd23': 1.36481}),\n",
       " (Reaction(reactants=[Species(label=\"C4H6O-2\", molecule=[Molecule(SMILES=\"CC=CC=O\")], molecularWeight=(70.0898,'amu')), Species(label=\"HO\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu'))], products=[Species(label=\"H2O\", molecule=[Molecule(SMILES=\"O\")], molecularWeight=(18.0153,'amu')), Species(label=\"C4H5O-2\", molecule=[Molecule(SMILES=\"CC=C[C]=O\"), Molecule(SMILES=\"C[CH]C=C=O\")], molecularWeight=(69.0819,'amu'))]),\n",
       "  {'d12': 1.1418, 'd13': 2.70928, 'd23': 1.59328}),\n",
       " (Reaction(reactants=[Species(label=\"C2H4\", molecule=[Molecule(SMILES=\"C=C\")], molecularWeight=(28.0532,'amu')), Species(label=\"C4H9O2\", molecule=[Molecule(SMILES=\"CCC(C)O[O]\")], molecularWeight=(89.1131,'amu'))], products=[Species(label=\"C4H10O2\", molecule=[Molecule(SMILES=\"CCC(C)OO\")], molecularWeight=(90.121,'amu')), Species(label=\"C2H3\", molecule=[Molecule(SMILES=\"[CH]=C\")], molecularWeight=(27.0452,'amu'))], degeneracy=4.0),\n",
       "  {'d12': 1.41954, 'd13': 2.51709, 'd23': 1.10655}),\n",
       " (Reaction(reactants=[Species(label=\"C4H9O3-4\", molecule=[Molecule(SMILES=\"CC(C)(CO)O[O]\")], molecularWeight=(105.112,'amu')), Species(label=\"HO2\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"C4H10O3-4\", molecule=[Molecule(SMILES=\"CC(C)(CO)OO\")], molecularWeight=(106.12,'amu')), Species(label=\"O2\", molecule=[Molecule(SMILES=\"[O][O]\")], molecularWeight=(31.9988,'amu'))]),\n",
       "  {'d12': 1.08163, 'd13': 2.39802, 'd23': 1.34195}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-1\", molecule=[Molecule(SMILES=\"CCCCO\")], molecularWeight=(74.1216,'amu')), Species(label=\"C2H5\", molecule=[Molecule(SMILES=\"C[CH2]\")], molecularWeight=(29.0611,'amu'))], products=[Species(label=\"C2H6\", molecule=[Molecule(SMILES=\"CC\")], molecularWeight=(30.069,'amu')), Species(label=\"C4H9O-1\", molecule=[Molecule(SMILES=\"CCCC[O]\")], molecularWeight=(73.1137,'amu'))]),\n",
       "  {'d12': 1.27598, 'd13': 2.50681, 'd23': 1.23866}),\n",
       " (Reaction(reactants=[Species(label=\"C3H7O2\", molecule=[Molecule(SMILES=\"CC(C)O[O]\")], molecularWeight=(75.0865,'amu')), Species(label=\"C4H10-3\", molecule=[Molecule(SMILES=\"CCCC\")], molecularWeight=(58.1222,'amu'))], products=[Species(label=\"C3H8O2\", molecule=[Molecule(SMILES=\"CC(C)OO\")], molecularWeight=(76.0944,'amu')), Species(label=\"C4H9-3\", molecule=[Molecule(SMILES=\"[CH2]CCC\")], molecularWeight=(57.1143,'amu'))], degeneracy=6.0),\n",
       "  {'d12': 1.3541, 'd13': 2.51345, 'd23': 1.16451}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-14\", molecule=[Molecule(SMILES=\"CC(C)CO\")], molecularWeight=(74.1216,'amu')), Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'))], products=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"C4H9O-14\", molecule=[Molecule(SMILES=\"CC(C)[CH]O\")], molecularWeight=(73.1137,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.29011, 'd13': 2.29229, 'd23': 1.00528}),\n",
       " (Reaction(reactants=[Species(label=\"C4H6O-2\", molecule=[Molecule(SMILES=\"CC=CC=O\")], molecularWeight=(70.0898,'amu')), Species(label=\"C2H3\", molecule=[Molecule(SMILES=\"[CH]=C\")], molecularWeight=(27.0452,'amu'))], products=[Species(label=\"C2H4\", molecule=[Molecule(SMILES=\"C=C\")], molecularWeight=(28.0532,'amu')), Species(label=\"C4H5O-2\", molecule=[Molecule(SMILES=\"CC=C[C]=O\"), Molecule(SMILES=\"C[CH]C=C=O\")], molecularWeight=(69.0819,'amu'))]),\n",
       "  {'d12': 1.24053, 'd13': 2.73086, 'd23': 1.51859}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-14\", molecule=[Molecule(SMILES=\"CC(C)CO\")], molecularWeight=(74.1216,'amu')), Species(label=\"CH3O-1\", molecule=[Molecule(SMILES=\"C[O]\")], molecularWeight=(31.0339,'amu'))], products=[Species(label=\"CH4O-1\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu')), Species(label=\"C4H9O-14\", molecule=[Molecule(SMILES=\"CC(C)[CH]O\")], molecularWeight=(73.1137,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.18669, 'd13': 2.54893, 'd23': 1.3831}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O\", molecule=[Molecule(SMILES=\"CC(C)CO\")], molecularWeight=(74.1216,'amu')), Species(label=\"CH3O2\", molecule=[Molecule(SMILES=\"CO[O]\")], molecularWeight=(47.0333,'amu'))], products=[Species(label=\"CH4O2\", molecule=[Molecule(SMILES=\"COO\")], molecularWeight=(48.0413,'amu')), Species(label=\"C4H9O\", molecule=[Molecule(SMILES=\"[CH2]C(C)CO\")], molecularWeight=(73.1137,'amu'))], degeneracy=6.0),\n",
       "  {'d12': 1.35371, 'd13': 2.50879, 'd23': 1.1654}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10-1\", molecule=[Molecule(SMILES=\"CCCC\")], molecularWeight=(58.1222,'amu')), Species(label=\"C2H5O-2\", molecule=[Molecule(SMILES=\"CC[O]\")], molecularWeight=(45.0605,'amu'))], products=[Species(label=\"C2H6O-2\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"C4H9-1\", molecule=[Molecule(SMILES=\"C[CH]CC\")], molecularWeight=(57.1143,'amu'))], degeneracy=4.0),\n",
       "  {'d12': 1.21392, 'd13': 2.53079, 'd23': 1.32343}),\n",
       " (Reaction(reactants=[Species(label=\"C3H5-2\", molecule=[Molecule(SMILES=\"C=[C]C\")], molecularWeight=(41.0718,'amu')), Species(label=\"CHO-1\", molecule=[Molecule(SMILES=\"[CH]=O\")], molecularWeight=(29.018,'amu'))], products=[Species(label=\"C3H6-2\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"CO\", molecule=[Molecule(SMILES=\"[C]=O\")], molecularWeight=(28.0101,'amu'))]),\n",
       "  {'d12': 1.30943, 'd13': 2.75289, 'd23': 1.49264}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-9\", molecule=[Molecule(SMILES=\"CCC(C)O\")], molecularWeight=(74.1216,'amu')), Species(label=\"CHO\", molecule=[Molecule(SMILES=\"[CH]=O\")], molecularWeight=(29.018,'amu'))], products=[Species(label=\"CH2O\", molecule=[Molecule(SMILES=\"C=O\")], molecularWeight=(30.026,'amu')), Species(label=\"C4H9O-9\", molecule=[Molecule(SMILES=\"[CH2]CC(C)O\")], molecularWeight=(73.1137,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.44235, 'd13': 2.71438, 'd23': 1.29321}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10-3\", molecule=[Molecule(SMILES=\"CCCC\")], molecularWeight=(58.1222,'amu')), Species(label=\"CH3O-1\", molecule=[Molecule(SMILES=\"C[O]\")], molecularWeight=(31.0339,'amu'))], products=[Species(label=\"CH4O-1\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu')), Species(label=\"C4H9-3\", molecule=[Molecule(SMILES=\"[CH2]CCC\")], molecularWeight=(57.1143,'amu'))], degeneracy=6.0),\n",
       "  {'d12': 1.23608, 'd13': 2.5064, 'd23': 1.27628}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10-1\", molecule=[Molecule(SMILES=\"CCCC\")], molecularWeight=(58.1222,'amu')), Species(label=\"CH3\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu'))], products=[Species(label=\"CH4\", molecule=[Molecule(SMILES=\"C\")], molecularWeight=(16.0425,'amu')), Species(label=\"C4H9-1\", molecule=[Molecule(SMILES=\"C[CH]CC\")], molecularWeight=(57.1143,'amu'))], degeneracy=4.0),\n",
       "  {'d12': 1.28844, 'd13': 2.68745, 'd23': 1.40476}),\n",
       " (Reaction(reactants=[Species(label=\"CH3-1\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu')), Species(label=\"HO\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu'))], products=[Species(label=\"H2O\", molecule=[Molecule(SMILES=\"O\")], molecularWeight=(18.0153,'amu')), Species(label=\"CH2\", molecule=[Molecule(SMILES=\"[CH2]\")], molecularWeight=(14.0266,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.18, 'd13': 2.5, 'd23': 1.33485}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8O-10\", molecule=[Molecule(SMILES=\"CCCC=O\")], molecularWeight=(72.1057,'amu')), Species(label=\"CH3O2\", molecule=[Molecule(SMILES=\"CO[O]\")], molecularWeight=(47.0333,'amu'))], products=[Species(label=\"CH4O2\", molecule=[Molecule(SMILES=\"COO\")], molecularWeight=(48.0413,'amu')), Species(label=\"C4H7O-10\", molecule=[Molecule(SMILES=\"CCC[C]=O\")], molecularWeight=(71.0978,'amu'))]),\n",
       "  {'d12': 1.27303, 'd13': 2.54642, 'd23': 1.29371}),\n",
       " (Reaction(reactants=[Species(label=\"CH4O\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu')), Species(label=\"C3H7O2\", molecule=[Molecule(SMILES=\"CC(C)O[O]\")], molecularWeight=(75.0865,'amu'))], products=[Species(label=\"C3H8O2\", molecule=[Molecule(SMILES=\"CC(C)OO\")], molecularWeight=(76.0944,'amu')), Species(label=\"CH3O\", molecule=[Molecule(SMILES=\"[CH2]O\")], molecularWeight=(31.0339,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.31598, 'd13': 2.51976, 'd23': 1.20809}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-3\", molecule=[Molecule(SMILES=\"CC(C)(C)O\")], molecularWeight=(74.1216,'amu')), Species(label=\"O\", molecule=[Molecule(SMILES=\"[O]\")], molecularWeight=(15.9994,'amu'))], products=[Species(label=\"HO-1\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu')), Species(label=\"C4H9O-3\", molecule=[Molecule(SMILES=\"CC(C)(C)[O]\")], molecularWeight=(73.1137,'amu'))]),\n",
       "  {'d12': 1.14635, 'd13': 2.28948, 'd23': 1.17143}),\n",
       " (Reaction(reactants=[Species(label=\"C3H6O\", molecule=[Molecule(SMILES=\"CC(C)=O\")], molecularWeight=(58.0791,'amu')), Species(label=\"CH3O-1\", molecule=[Molecule(SMILES=\"C[O]\")], molecularWeight=(31.0339,'amu'))], products=[Species(label=\"CH4O-1\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu')), Species(label=\"C3H5O\", molecule=[Molecule(SMILES=\"[CH2]C(C)=O\"), Molecule(SMILES=\"C=C(C)[O]\")], molecularWeight=(57.0712,'amu'))], degeneracy=6.0),\n",
       "  {'d12': 1.24069, 'd13': 2.49865, 'd23': 1.27477}),\n",
       " (Reaction(reactants=[Species(label=\"C2H6\", molecule=[Molecule(SMILES=\"CC\")], molecularWeight=(30.069,'amu')), Species(label=\"CH3O2\", molecule=[Molecule(SMILES=\"CO[O]\")], molecularWeight=(47.0333,'amu'))], products=[Species(label=\"CH4O2\", molecule=[Molecule(SMILES=\"COO\")], molecularWeight=(48.0413,'amu')), Species(label=\"C2H5\", molecule=[Molecule(SMILES=\"C[CH2]\")], molecularWeight=(29.0611,'amu'))], degeneracy=6.0),\n",
       "  {'d12': 1.35299, 'd13': 2.5134, 'd23': 1.16839}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8O-5\", molecule=[Molecule(SMILES=\"CCC=CO\")], molecularWeight=(72.1057,'amu')), Species(label=\"HO\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu'))], products=[Species(label=\"H2O\", molecule=[Molecule(SMILES=\"O\")], molecularWeight=(18.0153,'amu')), Species(label=\"C4H7O-5\", molecule=[Molecule(SMILES=\"C[CH]C=CO\"), Molecule(SMILES=\"CC=C[CH]O\")], molecularWeight=(71.0978,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.15241, 'd13': 2.6084, 'd23': 1.49733}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8O-9\", molecule=[Molecule(SMILES=\"C=C(C)CO\")], molecularWeight=(72.1057,'amu')), Species(label=\"O2\", molecule=[Molecule(SMILES=\"[O][O]\")], molecularWeight=(31.9988,'amu'))], products=[Species(label=\"HO2\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu')), Species(label=\"C4H7O-9\", molecule=[Molecule(SMILES=\"[CH2]C(=C)CO\"), Molecule(SMILES=\"[CH2]C(=C)CO\")], molecularWeight=(71.0978,'amu'))], degeneracy=12.0),\n",
       "  {'d12': 1.47337, 'd13': 2.59445, 'd23': 1.13083}),\n",
       " (Reaction(reactants=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"C4H9O2-1\", molecule=[Molecule(SMILES=\"CC(C)(C)O[O]\")], molecularWeight=(89.1131,'amu'))], products=[Species(label=\"C4H10O2-1\", molecule=[Molecule(SMILES=\"CC(C)(C)OO\")], molecularWeight=(90.121,'amu')), Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.01377, 'd13': 2.12282, 'd23': 1.1112}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-14\", molecule=[Molecule(SMILES=\"CC(C)CO\")], molecularWeight=(74.1216,'amu')), Species(label=\"C2H5\", molecule=[Molecule(SMILES=\"C[CH2]\")], molecularWeight=(29.0611,'amu'))], products=[Species(label=\"C2H6\", molecule=[Molecule(SMILES=\"CC\")], molecularWeight=(30.069,'amu')), Species(label=\"C4H9O-14\", molecule=[Molecule(SMILES=\"CC(C)[CH]O\")], molecularWeight=(73.1137,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.30699, 'd13': 2.70891, 'd23': 1.40356}),\n",
       " (Reaction(reactants=[Species(label=\"C2H5O2\", molecule=[Molecule(SMILES=\"CCO[O]\")], molecularWeight=(61.0599,'amu')), Species(label=\"CH2O\", molecule=[Molecule(SMILES=\"C=O\")], molecularWeight=(30.026,'amu'))], products=[Species(label=\"C2H6O2\", molecule=[Molecule(SMILES=\"CCOO\")], molecularWeight=(62.0678,'amu')), Species(label=\"CHO\", molecule=[Molecule(SMILES=\"[CH]=O\")], molecularWeight=(29.018,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.28942, 'd13': 2.49994, 'd23': 1.25406}),\n",
       " (Reaction(reactants=[Species(label=\"CH4\", molecule=[Molecule(SMILES=\"C\")], molecularWeight=(16.0425,'amu')), Species(label=\"C4H9O2-2\", molecule=[Molecule(SMILES=\"CCCCO[O]\")], molecularWeight=(89.1131,'amu'))], products=[Species(label=\"C4H10O2-2\", molecule=[Molecule(SMILES=\"CCCCOO\")], molecularWeight=(90.121,'amu')), Species(label=\"CH3\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu'))], degeneracy=4.0),\n",
       "  {'d12': 1.3866, 'd13': 2.5178, 'd23': 1.13447}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8O-14\", molecule=[Molecule(SMILES=\"C=C(C)CO\")], molecularWeight=(72.1057,'amu')), Species(label=\"CHO\", molecule=[Molecule(SMILES=\"[CH]=O\")], molecularWeight=(29.018,'amu'))], products=[Species(label=\"CH2O\", molecule=[Molecule(SMILES=\"C=O\")], molecularWeight=(30.026,'amu')), Species(label=\"C4H7O-14\", molecule=[Molecule(SMILES=\"C=C(C)C[O]\")], molecularWeight=(71.0978,'amu'))]),\n",
       "  {'d12': 1.40266, 'd13': 2.55191, 'd23': 1.1911}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-9\", molecule=[Molecule(SMILES=\"CCC(C)O\")], molecularWeight=(74.1216,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"H2O2\", molecule=[Molecule(SMILES=\"OO\")], molecularWeight=(34.0147,'amu')), Species(label=\"C4H9O-9\", molecule=[Molecule(SMILES=\"[CH2]CC(C)O\")], molecularWeight=(73.1137,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.33512, 'd13': 2.50583, 'd23': 1.17787}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-5\", molecule=[Molecule(SMILES=\"CC(C)(C)O\")], molecularWeight=(74.1216,'amu')), Species(label=\"CH3O\", molecule=[Molecule(SMILES=\"[CH2]O\")], molecularWeight=(31.0339,'amu'))], products=[Species(label=\"CH4O\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu')), Species(label=\"C4H9O-5\", molecule=[Molecule(SMILES=\"[CH2]C(C)(C)O\")], molecularWeight=(73.1137,'amu'))], degeneracy=9.0),\n",
       "  {'d12': 1.40347, 'd13': 2.70052, 'd23': 1.30151}),\n",
       " (Reaction(reactants=[Species(label=\"C2H4O-2\", molecule=[Molecule(SMILES=\"C1CO1\")], molecularWeight=(44.0526,'amu')), Species(label=\"HO\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu'))], products=[Species(label=\"H2O\", molecule=[Molecule(SMILES=\"O\")], molecularWeight=(18.0153,'amu')), Species(label=\"C2H3O-2\", molecule=[Molecule(SMILES=\"[CH]1CO1\")], molecularWeight=(43.0446,'amu'))], degeneracy=4.0),\n",
       "  {'d12': 1.16891, 'd13': 2.50908, 'd23': 1.38139}),\n",
       " (Reaction(reactants=[Species(label=\"C3H6O-1\", molecule=[Molecule(SMILES=\"CCC=O\")], molecularWeight=(58.0791,'amu')), Species(label=\"HO\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu'))], products=[Species(label=\"H2O\", molecule=[Molecule(SMILES=\"O\")], molecularWeight=(18.0153,'amu')), Species(label=\"C3H5O-1\", molecule=[Molecule(SMILES=\"CC[C]=O\")], molecularWeight=(57.0712,'amu'))]),\n",
       "  {'d12': 1.14147, 'd13': 2.71181, 'd23': 1.66205}),\n",
       " (Reaction(reactants=[Species(label=\"C3H7O2-1\", molecule=[Molecule(SMILES=\"CCCO[O]\")], molecularWeight=(75.0865,'amu')), Species(label=\"C3H6O-1\", molecule=[Molecule(SMILES=\"CCC=O\")], molecularWeight=(58.0791,'amu'))], products=[Species(label=\"C3H8O2-1\", molecule=[Molecule(SMILES=\"CCCOO\")], molecularWeight=(76.0944,'amu')), Species(label=\"C3H5O-1\", molecule=[Molecule(SMILES=\"CC[C]=O\")], molecularWeight=(57.0712,'amu'))]),\n",
       "  {'d12': 1.30021, 'd13': 2.52497, 'd23': 1.24556}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-1\", molecule=[Molecule(SMILES=\"CCCCO\")], molecularWeight=(74.1216,'amu')), Species(label=\"O2\", molecule=[Molecule(SMILES=\"[O][O]\")], molecularWeight=(31.9988,'amu'))], products=[Species(label=\"HO2\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu')), Species(label=\"C4H9O-1\", molecule=[Molecule(SMILES=\"CCCC[O]\")], molecularWeight=(73.1137,'amu'))], degeneracy=4.0),\n",
       "  {'d12': 1.53092, 'd13': 2.52428, 'd23': 1.01808}),\n",
       " (Reaction(reactants=[Species(label=\"C4H6O-1\", molecule=[Molecule(SMILES=\"C=C(C)C=O\")], molecularWeight=(70.0898,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"H2O2\", molecule=[Molecule(SMILES=\"OO\")], molecularWeight=(34.0147,'amu')), Species(label=\"C4H5O-1\", molecule=[Molecule(SMILES=\"C=C(C)[C]=O\"), Molecule(SMILES=\"[CH2]C(C)=C=O\")], molecularWeight=(69.0819,'amu'))]),\n",
       "  {'d12': 1.26669, 'd13': 2.54523, 'd23': 1.29047}),\n",
       " (Reaction(reactants=[Species(label=\"C2H4O2-1\", molecule=[Molecule(SMILES=\"COC=O\")], molecularWeight=(60.052,'amu')), Species(label=\"O\", molecule=[Molecule(SMILES=\"[O]\")], molecularWeight=(15.9994,'amu'))], products=[Species(label=\"HO-1\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu')), Species(label=\"C2H3O2-1\", molecule=[Molecule(SMILES=\"[CH2]OC=O\")], molecularWeight=(59.044,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.27385, 'd13': 2.50444, 'd23': 1.2335}),\n",
       " (Reaction(reactants=[Species(label=\"CH4O-1\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu')), Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'))], products=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"CH3O-1\", molecule=[Molecule(SMILES=\"C[O]\")], molecularWeight=(31.0339,'amu'))]),\n",
       "  {'d12': 1.23461, 'd13': 2.09844, 'd23': 0.873731}),\n",
       " (Reaction(reactants=[Species(label=\"C4H9O3-3\", molecule=[Molecule(SMILES=\"CC(C)C(O)O[O]\")], molecularWeight=(105.112,'amu')), Species(label=\"HO2\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"C4H10O3-3\", molecule=[Molecule(SMILES=\"CC(C)C(O)OO\")], molecularWeight=(106.12,'amu')), Species(label=\"O2\", molecule=[Molecule(SMILES=\"[O][O]\")], molecularWeight=(31.9988,'amu'))]),\n",
       "  {'d12': 1.07916, 'd13': 2.39776, 'd23': 1.34808}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-6\", molecule=[Molecule(SMILES=\"CCCCO\")], molecularWeight=(74.1216,'amu')), Species(label=\"CH3O\", molecule=[Molecule(SMILES=\"[CH2]O\")], molecularWeight=(31.0339,'amu'))], products=[Species(label=\"CH4O\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu')), Species(label=\"C4H9O-6\", molecule=[Molecule(SMILES=\"CCC[CH]O\")], molecularWeight=(73.1137,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.34651, 'd13': 2.66961, 'd23': 1.3747}),\n",
       " (Reaction(reactants=[Species(label=\"C2H4O2-1\", molecule=[Molecule(SMILES=\"COC=O\")], molecularWeight=(60.052,'amu')), Species(label=\"CHO\", molecule=[Molecule(SMILES=\"[CH]=O\")], molecularWeight=(29.018,'amu'))], products=[Species(label=\"CH2O\", molecule=[Molecule(SMILES=\"C=O\")], molecularWeight=(30.026,'amu')), Species(label=\"C2H3O2-1\", molecule=[Molecule(SMILES=\"[CH2]OC=O\")], molecularWeight=(59.044,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.45775, 'd13': 2.69872, 'd23': 1.28637}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-5\", molecule=[Molecule(SMILES=\"CC(C)(C)O\")], molecularWeight=(74.1216,'amu')), Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'))], products=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"C4H9O-5\", molecule=[Molecule(SMILES=\"[CH2]C(C)(C)O\")], molecularWeight=(73.1137,'amu'))], degeneracy=9.0),\n",
       "  {'d12': 1.36764, 'd13': 2.28068, 'd23': 0.914925}),\n",
       " (Reaction(reactants=[Species(label=\"CH2O\", molecule=[Molecule(SMILES=\"C=O\")], molecularWeight=(30.026,'amu')), Species(label=\"CHO3\", molecule=[Molecule(SMILES=\"[O]OC=O\")], molecularWeight=(61.0168,'amu'))], products=[Species(label=\"CH2O3\", molecule=[Molecule(SMILES=\"O=COO\")], molecularWeight=(62.0248,'amu')), Species(label=\"CHO\", molecule=[Molecule(SMILES=\"[CH]=O\")], molecularWeight=(29.018,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.2316, 'd13': 2.52848, 'd23': 1.33458}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-10\", molecule=[Molecule(SMILES=\"CCCCO\")], molecularWeight=(74.1216,'amu')), Species(label=\"HO\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu'))], products=[Species(label=\"H2O\", molecule=[Molecule(SMILES=\"O\")], molecularWeight=(18.0153,'amu')), Species(label=\"C4H9O-10\", molecule=[Molecule(SMILES=\"CC[CH]CO\")], molecularWeight=(73.1137,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.1573, 'd13': 2.60218, 'd23': 1.46249}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-6\", molecule=[Molecule(SMILES=\"CCCCO\")], molecularWeight=(74.1216,'amu')), Species(label=\"CH3O2\", molecule=[Molecule(SMILES=\"CO[O]\")], molecularWeight=(47.0333,'amu'))], products=[Species(label=\"CH4O2\", molecule=[Molecule(SMILES=\"COO\")], molecularWeight=(48.0413,'amu')), Species(label=\"C4H9O-6\", molecule=[Molecule(SMILES=\"CCC[CH]O\")], molecularWeight=(73.1137,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.29371, 'd13': 2.50005, 'd23': 1.24853}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-2\", molecule=[Molecule(SMILES=\"CCC(C)O\")], molecularWeight=(74.1216,'amu')), Species(label=\"HO\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu'))], products=[Species(label=\"H2O\", molecule=[Molecule(SMILES=\"O\")], molecularWeight=(18.0153,'amu')), Species(label=\"C4H9O-2\", molecule=[Molecule(SMILES=\"C[CH]C(C)O\")], molecularWeight=(73.1137,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.17582, 'd13': 2.53679, 'd23': 1.39936}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8O-7\", molecule=[Molecule(SMILES=\"CCC(C)=O\")], molecularWeight=(72.1057,'amu')), Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'))], products=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"C4H7O-7\", molecule=[Molecule(SMILES=\"[CH2]C(=O)CC\"), Molecule(SMILES=\"C=C([O])CC\")], molecularWeight=(71.0978,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.29094, 'd13': 2.26985, 'd23': 0.979885}),\n",
       " (Reaction(reactants=[Species(label=\"C3H6-2\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"O\", molecule=[Molecule(SMILES=\"[O]\")], molecularWeight=(15.9994,'amu'))], products=[Species(label=\"HO-1\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu')), Species(label=\"C3H5-2\", molecule=[Molecule(SMILES=\"C=[C]C\")], molecularWeight=(41.0718,'amu'))]),\n",
       "  {'d12': 1.30091, 'd13': 2.49294, 'd23': 1.19234}),\n",
       " (Reaction(reactants=[Species(label=\"C3H6O-1\", molecule=[Molecule(SMILES=\"CCC=O\")], molecularWeight=(58.0791,'amu')), Species(label=\"C2H3\", molecule=[Molecule(SMILES=\"[CH]=C\")], molecularWeight=(27.0452,'amu'))], products=[Species(label=\"C2H4\", molecule=[Molecule(SMILES=\"C=C\")], molecularWeight=(28.0532,'amu')), Species(label=\"C3H5O-1\", molecule=[Molecule(SMILES=\"CC[C]=O\")], molecularWeight=(57.0712,'amu'))]),\n",
       "  {'d12': 1.24343, 'd13': 2.71571, 'd23': 1.50701}),\n",
       " (Reaction(reactants=[Species(label=\"C3H7O2\", molecule=[Molecule(SMILES=\"CC(C)O[O]\")], molecularWeight=(75.0865,'amu')), Species(label=\"C4H8-2\", molecule=[Molecule(SMILES=\"C=C(C)C\")], molecularWeight=(56.1063,'amu'))], products=[Species(label=\"C3H8O2\", molecule=[Molecule(SMILES=\"CC(C)OO\")], molecularWeight=(76.0944,'amu')), Species(label=\"C4H7-2\", molecule=[Molecule(SMILES=\"[CH2]C(=C)C\"), Molecule(SMILES=\"[CH2]C(=C)C\")], molecularWeight=(55.0984,'amu'))], degeneracy=6.0),\n",
       "  {'d12': 1.31538, 'd13': 2.52809, 'd23': 1.22268}),\n",
       " (Reaction(reactants=[Species(label=\"C4H9O2-3\", molecule=[Molecule(SMILES=\"CC(C)CO[O]\")], molecularWeight=(89.1131,'amu')), Species(label=\"C2H6O\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu'))], products=[Species(label=\"C4H10O2-3\", molecule=[Molecule(SMILES=\"CC(C)COO\")], molecularWeight=(90.121,'amu')), Species(label=\"C2H5O\", molecule=[Molecule(SMILES=\"C[CH]O\")], molecularWeight=(45.0605,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.30443, 'd13': 2.5108, 'd23': 1.23368}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-4\", molecule=[Molecule(SMILES=\"CCC(C)O\")], molecularWeight=(74.1216,'amu')), Species(label=\"CH3O2\", molecule=[Molecule(SMILES=\"CO[O]\")], molecularWeight=(47.0333,'amu'))], products=[Species(label=\"CH4O2\", molecule=[Molecule(SMILES=\"COO\")], molecularWeight=(48.0413,'amu')), Species(label=\"C4H9O-4\", molecule=[Molecule(SMILES=\"[CH2]C(O)CC\")], molecularWeight=(73.1137,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.35653, 'd13': 2.50658, 'd23': 1.16486}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-13\", molecule=[Molecule(SMILES=\"CC(C)CO\")], molecularWeight=(74.1216,'amu')), Species(label=\"CH3O\", molecule=[Molecule(SMILES=\"[CH2]O\")], molecularWeight=(31.0339,'amu'))], products=[Species(label=\"CH4O\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu')), Species(label=\"C4H9O-13\", molecule=[Molecule(SMILES=\"C[C](C)CO\")], molecularWeight=(73.1137,'amu'))]),\n",
       "  {'d12': 1.36863, 'd13': 2.68492, 'd23': 1.34196}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-15\", molecule=[Molecule(SMILES=\"CCC(C)O\")], molecularWeight=(74.1216,'amu')), Species(label=\"CH3O\", molecule=[Molecule(SMILES=\"[CH2]O\")], molecularWeight=(31.0339,'amu'))], products=[Species(label=\"CH4O\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu')), Species(label=\"C4H9O-15\", molecule=[Molecule(SMILES=\"CC[C](C)O\")], molecularWeight=(73.1137,'amu'))]),\n",
       "  {'d12': 1.33303, 'd13': 2.71608, 'd23': 1.39269}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-1\", molecule=[Molecule(SMILES=\"CCCCO\")], molecularWeight=(74.1216,'amu')), Species(label=\"HO\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu'))], products=[Species(label=\"H2O\", molecule=[Molecule(SMILES=\"O\")], molecularWeight=(18.0153,'amu')), Species(label=\"C4H9O-1\", molecule=[Molecule(SMILES=\"CCCC[O]\")], molecularWeight=(73.1137,'amu'))]),\n",
       "  {'d12': 1.05935, 'd13': 2.25049, 'd23': 1.2879}),\n",
       " (Reaction(reactants=[Species(label=\"C3H7O2-1\", molecule=[Molecule(SMILES=\"CCCO[O]\")], molecularWeight=(75.0865,'amu')), Species(label=\"C3H8-1\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu'))], products=[Species(label=\"C3H8O2-1\", molecule=[Molecule(SMILES=\"CCCOO\")], molecularWeight=(76.0944,'amu')), Species(label=\"C3H7-1\", molecule=[Molecule(SMILES=\"C[CH]C\")], molecularWeight=(43.0877,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.32838, 'd13': 2.51268, 'd23': 1.19173}),\n",
       " (Reaction(reactants=[Species(label=\"C4H9O2-1\", molecule=[Molecule(SMILES=\"CC(C)(C)O[O]\")], molecularWeight=(89.1131,'amu')), Species(label=\"HO2\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"C4H10O2-1\", molecule=[Molecule(SMILES=\"CC(C)(C)OO\")], molecularWeight=(90.121,'amu')), Species(label=\"O2\", molecule=[Molecule(SMILES=\"[O][O]\")], molecularWeight=(31.9988,'amu'))]),\n",
       "  {'d12': 1.09689, 'd13': 2.38639, 'd23': 1.31348}),\n",
       " (Reaction(reactants=[Species(label=\"C2H6O-2\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"CH3\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu'))], products=[Species(label=\"CH4\", molecule=[Molecule(SMILES=\"C\")], molecularWeight=(16.0425,'amu')), Species(label=\"C2H5O-2\", molecule=[Molecule(SMILES=\"CC[O]\")], molecularWeight=(45.0605,'amu'))]),\n",
       "  {'d12': 1.23653, 'd13': 2.48666, 'd23': 1.2577}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-10\", molecule=[Molecule(SMILES=\"CCCCO\")], molecularWeight=(74.1216,'amu')), Species(label=\"O2\", molecule=[Molecule(SMILES=\"[O][O]\")], molecularWeight=(31.9988,'amu'))], products=[Species(label=\"HO2\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu')), Species(label=\"C4H9O-10\", molecule=[Molecule(SMILES=\"CC[CH]CO\")], molecularWeight=(73.1137,'amu'))], degeneracy=8.0),\n",
       "  {'d12': 1.49718, 'd13': 2.59555, 'd23': 1.10499}),\n",
       " (Reaction(reactants=[Species(label=\"C2H4\", molecule=[Molecule(SMILES=\"C=C\")], molecularWeight=(28.0532,'amu')), Species(label=\"C3H7O2\", molecule=[Molecule(SMILES=\"CC(C)O[O]\")], molecularWeight=(75.0865,'amu'))], products=[Species(label=\"C3H8O2\", molecule=[Molecule(SMILES=\"CC(C)OO\")], molecularWeight=(76.0944,'amu')), Species(label=\"C2H3\", molecule=[Molecule(SMILES=\"[CH]=C\")], molecularWeight=(27.0452,'amu'))], degeneracy=4.0),\n",
       "  {'d12': 1.43393, 'd13': 2.52118, 'd23': 1.10082}),\n",
       " (Reaction(reactants=[Species(label=\"C4H6O-2\", molecule=[Molecule(SMILES=\"CC=CC=O\")], molecularWeight=(70.0898,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"H2O2\", molecule=[Molecule(SMILES=\"OO\")], molecularWeight=(34.0147,'amu')), Species(label=\"C4H5O-2\", molecule=[Molecule(SMILES=\"CC=C[C]=O\"), Molecule(SMILES=\"C[CH]C=C=O\")], molecularWeight=(69.0819,'amu'))]),\n",
       "  {'d12': 1.28127, 'd13': 2.50912, 'd23': 1.25734}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-15\", molecule=[Molecule(SMILES=\"CCC(C)O\")], molecularWeight=(74.1216,'amu')), Species(label=\"C2H5\", molecule=[Molecule(SMILES=\"C[CH2]\")], molecularWeight=(29.0611,'amu'))], products=[Species(label=\"C2H6\", molecule=[Molecule(SMILES=\"CC\")], molecularWeight=(30.069,'amu')), Species(label=\"C4H9O-15\", molecule=[Molecule(SMILES=\"CC[C](C)O\")], molecularWeight=(73.1137,'amu'))]),\n",
       "  {'d12': 1.29195, 'd13': 2.71242, 'd23': 1.42299}),\n",
       " (Reaction(reactants=[Species(label=\"C3H8\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu')), Species(label=\"O2\", molecule=[Molecule(SMILES=\"[O][O]\")], molecularWeight=(31.9988,'amu'))], products=[Species(label=\"HO2\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu')), Species(label=\"C3H7\", molecule=[Molecule(SMILES=\"[CH2]CC\")], molecularWeight=(43.0877,'amu'))], degeneracy=24.0),\n",
       "  {'d12': 1.56523, 'd13': 2.62937, 'd23': 1.07258}),\n",
       " (Reaction(reactants=[Species(label=\"C2H4O2\", molecule=[Molecule(SMILES=\"O=CCO\")], molecularWeight=(60.052,'amu')), Species(label=\"CH3O2\", molecule=[Molecule(SMILES=\"CO[O]\")], molecularWeight=(47.0333,'amu'))], products=[Species(label=\"CH4O2\", molecule=[Molecule(SMILES=\"COO\")], molecularWeight=(48.0413,'amu')), Species(label=\"C2H3O2\", molecule=[Molecule(SMILES=\"O=[C]CO\")], molecularWeight=(59.044,'amu'))]),\n",
       "  {'d12': 1.27488, 'd13': 2.56453, 'd23': 1.2996}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-8\", molecule=[Molecule(SMILES=\"CCCCO\")], molecularWeight=(74.1216,'amu')), Species(label=\"O2\", molecule=[Molecule(SMILES=\"[O][O]\")], molecularWeight=(31.9988,'amu'))], products=[Species(label=\"HO2\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu')), Species(label=\"C4H9O-8\", molecule=[Molecule(SMILES=\"C[CH]CCO\")], molecularWeight=(73.1137,'amu'))], degeneracy=8.0),\n",
       "  {'d12': 1.51982, 'd13': 2.59323, 'd23': 1.09198}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8O-8\", molecule=[Molecule(SMILES=\"CCC(C)=O\")], molecularWeight=(72.1057,'amu')), Species(label=\"CH3O-1\", molecule=[Molecule(SMILES=\"C[O]\")], molecularWeight=(31.0339,'amu'))], products=[Species(label=\"CH4O-1\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu')), Species(label=\"C4H7O-8\", molecule=[Molecule(SMILES=\"C[CH]C(C)=O\"), Molecule(SMILES=\"CC=C(C)[O]\")], molecularWeight=(71.0978,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.21797, 'd13': 2.51933, 'd23': 1.3229}),\n",
       " (Reaction(reactants=[Species(label=\"C4H9O2-2\", molecule=[Molecule(SMILES=\"CCCCO[O]\")], molecularWeight=(89.1131,'amu')), Species(label=\"HO2\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"C4H10O2-2\", molecule=[Molecule(SMILES=\"CCCCOO\")], molecularWeight=(90.121,'amu')), Species(label=\"O2\", molecule=[Molecule(SMILES=\"[O][O]\")], molecularWeight=(31.9988,'amu'))]),\n",
       "  {'d12': 1.08804, 'd13': 2.39271, 'd23': 1.32566}),\n",
       " (Reaction(reactants=[Species(label=\"C2H4O2-2\", molecule=[Molecule(SMILES=\"COC=O\")], molecularWeight=(60.052,'amu')), Species(label=\"O\", molecule=[Molecule(SMILES=\"[O]\")], molecularWeight=(15.9994,'amu'))], products=[Species(label=\"HO-1\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu')), Species(label=\"C2H3O2-2\", molecule=[Molecule(SMILES=\"CO[C]=O\")], molecularWeight=(59.044,'amu'))]),\n",
       "  {'d12': 1.26267, 'd13': 2.51893, 'd23': 1.25816}),\n",
       " (Reaction(reactants=[Species(label=\"C4H9O2-3\", molecule=[Molecule(SMILES=\"CC(C)CO[O]\")], molecularWeight=(89.1131,'amu')), Species(label=\"HO2\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"C4H10O2-3\", molecule=[Molecule(SMILES=\"CC(C)COO\")], molecularWeight=(90.121,'amu')), Species(label=\"O2\", molecule=[Molecule(SMILES=\"[O][O]\")], molecularWeight=(31.9988,'amu'))]),\n",
       "  {'d12': 1.08662, 'd13': 2.39019, 'd23': 1.33126}),\n",
       " (Reaction(reactants=[Species(label=\"C2H4O-1\", molecule=[Molecule(SMILES=\"CC=O\")], molecularWeight=(44.0526,'amu')), Species(label=\"O\", molecule=[Molecule(SMILES=\"[O]\")], molecularWeight=(15.9994,'amu'))], products=[Species(label=\"HO-1\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu')), Species(label=\"C2H3O-1\", molecule=[Molecule(SMILES=\"C[C]=O\")], molecularWeight=(43.0446,'amu'))]),\n",
       "  {'d12': 1.16596, 'd13': 2.64965, 'd23': 1.50715}),\n",
       " (Reaction(reactants=[Species(label=\"C3H7O2-1\", molecule=[Molecule(SMILES=\"CCCO[O]\")], molecularWeight=(75.0865,'amu')), Species(label=\"C2H6\", molecule=[Molecule(SMILES=\"CC\")], molecularWeight=(30.069,'amu'))], products=[Species(label=\"C3H8O2-1\", molecule=[Molecule(SMILES=\"CCCOO\")], molecularWeight=(76.0944,'amu')), Species(label=\"C2H5\", molecule=[Molecule(SMILES=\"C[CH2]\")], molecularWeight=(29.0611,'amu'))], degeneracy=6.0),\n",
       "  {'d12': 1.35591, 'd13': 2.51335, 'd23': 1.16563}),\n",
       " (Reaction(reactants=[Species(label=\"C2H6O\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"CH3O2\", molecule=[Molecule(SMILES=\"CO[O]\")], molecularWeight=(47.0333,'amu'))], products=[Species(label=\"CH4O2\", molecule=[Molecule(SMILES=\"COO\")], molecularWeight=(48.0413,'amu')), Species(label=\"C2H5O\", molecule=[Molecule(SMILES=\"C[CH]O\")], molecularWeight=(45.0605,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.29639, 'd13': 2.52141, 'd23': 1.2395}),\n",
       " (Reaction(reactants=[Species(label=\"C2H4O2-1\", molecule=[Molecule(SMILES=\"COC=O\")], molecularWeight=(60.052,'amu')), Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'))], products=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"C2H3O2-1\", molecule=[Molecule(SMILES=\"[CH2]OC=O\")], molecularWeight=(59.044,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.33024, 'd13': 2.27562, 'd23': 0.948716}),\n",
       " (Reaction(reactants=[Species(label=\"C3H6-2\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"HO\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu'))], products=[Species(label=\"H2O\", molecule=[Molecule(SMILES=\"O\")], molecularWeight=(18.0153,'amu')), Species(label=\"C3H5-2\", molecule=[Molecule(SMILES=\"C=[C]C\")], molecularWeight=(41.0718,'amu'))]),\n",
       "  {'d12': 1.17461, 'd13': 2.52139, 'd23': 1.37148}),\n",
       " (Reaction(reactants=[Species(label=\"C3H6O-1\", molecule=[Molecule(SMILES=\"CCC=O\")], molecularWeight=(58.0791,'amu')), Species(label=\"CH3\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu'))], products=[Species(label=\"CH4\", molecule=[Molecule(SMILES=\"C\")], molecularWeight=(16.0425,'amu')), Species(label=\"C3H5O-1\", molecule=[Molecule(SMILES=\"CC[C]=O\")], molecularWeight=(57.0712,'amu'))]),\n",
       "  {'d12': 1.26562, 'd13': 2.76196, 'd23': 1.49667}),\n",
       " (Reaction(reactants=[Species(label=\"C3H5O-2\", molecule=[Molecule(SMILES=\"C=[C]CO\")], molecularWeight=(57.0712,'amu')), Species(label=\"H2O2\", molecule=[Molecule(SMILES=\"OO\")], molecularWeight=(34.0147,'amu'))], products=[Species(label=\"C3H6O-2\", molecule=[Molecule(SMILES=\"C=CCO\")], molecularWeight=(58.0791,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.15969, 'd13': 2.49905, 'd23': 1.34925}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-6\", molecule=[Molecule(SMILES=\"CCCCO\")], molecularWeight=(74.1216,'amu')), Species(label=\"O\", molecule=[Molecule(SMILES=\"[O]\")], molecularWeight=(15.9994,'amu'))], products=[Species(label=\"HO-1\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu')), Species(label=\"C4H9O-6\", molecule=[Molecule(SMILES=\"CCC[CH]O\")], molecularWeight=(73.1137,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.19713, 'd13': 2.5725, 'd23': 1.37566}),\n",
       " (Reaction(reactants=[Species(label=\"C3H4-1\", molecule=[Molecule(SMILES=\"C#CC\")], molecularWeight=(40.0639,'amu')), Species(label=\"CH3\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu'))], products=[Species(label=\"CH4\", molecule=[Molecule(SMILES=\"C\")], molecularWeight=(16.0425,'amu')), Species(label=\"C3H3-2\", molecule=[Molecule(SMILES=\"C#C[CH2]\"), Molecule(SMILES=\"[CH]=C=C\")], molecularWeight=(39.0559,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.27536, 'd13': 2.69577, 'd23': 1.42046}),\n",
       " (Reaction(reactants=[Species(label=\"C3H7O2-1\", molecule=[Molecule(SMILES=\"CCCO[O]\")], molecularWeight=(75.0865,'amu')), Species(label=\"HO2\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"C3H8O2-1\", molecule=[Molecule(SMILES=\"CCCOO\")], molecularWeight=(76.0944,'amu')), Species(label=\"O2\", molecule=[Molecule(SMILES=\"[O][O]\")], molecularWeight=(31.9988,'amu'))]),\n",
       "  {'d12': 1.11453, 'd13': 2.38294, 'd23': 1.27129}),\n",
       " (Reaction(reactants=[Species(label=\"H2O2\", molecule=[Molecule(SMILES=\"OO\")], molecularWeight=(34.0147,'amu')), Species(label=\"C2H3O3\", molecule=[Molecule(SMILES=\"CC(=O)O[O]\")], molecularWeight=(75.0434,'amu'))], products=[Species(label=\"C2H4O3\", molecule=[Molecule(SMILES=\"CC(=O)OO\")], molecularWeight=(76.0514,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.11981, 'd13': 2.34343, 'd23': 1.23747}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8O-7\", molecule=[Molecule(SMILES=\"CCC(C)=O\")], molecularWeight=(72.1057,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"H2O2\", molecule=[Molecule(SMILES=\"OO\")], molecularWeight=(34.0147,'amu')), Species(label=\"C4H7O-7\", molecule=[Molecule(SMILES=\"[CH2]C(=O)CC\"), Molecule(SMILES=\"C=C([O])CC\")], molecularWeight=(71.0978,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.3681, 'd13': 2.48218, 'd23': 1.15881}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-15\", molecule=[Molecule(SMILES=\"CCC(C)O\")], molecularWeight=(74.1216,'amu')), Species(label=\"O2\", molecule=[Molecule(SMILES=\"[O][O]\")], molecularWeight=(31.9988,'amu'))], products=[Species(label=\"HO2\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu')), Species(label=\"C4H9O-15\", molecule=[Molecule(SMILES=\"CC[C](C)O\")], molecularWeight=(73.1137,'amu'))], degeneracy=4.0),\n",
       "  {'d12': 1.45646, 'd13': 2.58815, 'd23': 1.13405}),\n",
       " (Reaction(reactants=[Species(label=\"C4H9O2-1\", molecule=[Molecule(SMILES=\"CC(C)(C)O[O]\")], molecularWeight=(89.1131,'amu')), Species(label=\"C2H6O\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu'))], products=[Species(label=\"C4H10O2-1\", molecule=[Molecule(SMILES=\"CC(C)(C)OO\")], molecularWeight=(90.121,'amu')), Species(label=\"C2H5O\", molecule=[Molecule(SMILES=\"C[CH]O\")], molecularWeight=(45.0605,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.29818, 'd13': 2.51782, 'd23': 1.23171}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10-2\", molecule=[Molecule(SMILES=\"CC(C)C\")], molecularWeight=(58.1222,'amu')), Species(label=\"C2H5\", molecule=[Molecule(SMILES=\"C[CH2]\")], molecularWeight=(29.0611,'amu'))], products=[Species(label=\"C2H6\", molecule=[Molecule(SMILES=\"CC\")], molecularWeight=(30.069,'amu')), Species(label=\"C4H9-2\", molecule=[Molecule(SMILES=\"C[C](C)C\")], molecularWeight=(57.1143,'amu'))]),\n",
       "  {'d12': 1.30122, 'd13': 2.69076, 'd23': 1.39149}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8O-8\", molecule=[Molecule(SMILES=\"CCC(C)=O\")], molecularWeight=(72.1057,'amu')), Species(label=\"CH3O2\", molecule=[Molecule(SMILES=\"CO[O]\")], molecularWeight=(47.0333,'amu'))], products=[Species(label=\"CH4O2\", molecule=[Molecule(SMILES=\"COO\")], molecularWeight=(48.0413,'amu')), Species(label=\"C4H7O-8\", molecule=[Molecule(SMILES=\"C[CH]C(C)=O\"), Molecule(SMILES=\"CC=C(C)[O]\")], molecularWeight=(71.0978,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.31808, 'd13': 2.51986, 'd23': 1.20664}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-12\", molecule=[Molecule(SMILES=\"CC(C)CO\")], molecularWeight=(74.1216,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"H2O2\", molecule=[Molecule(SMILES=\"OO\")], molecularWeight=(34.0147,'amu')), Species(label=\"C4H9O-12\", molecule=[Molecule(SMILES=\"CC(C)C[O]\")], molecularWeight=(73.1137,'amu'))]),\n",
       "  {'d12': 1.2712, 'd13': 2.34445, 'd23': 1.08808}),\n",
       " (Reaction(reactants=[Species(label=\"C3H6O2\", molecule=[Molecule(SMILES=\"O=CCCO\")], molecularWeight=(74.0785,'amu')), Species(label=\"CH3O2\", molecule=[Molecule(SMILES=\"CO[O]\")], molecularWeight=(47.0333,'amu'))], products=[Species(label=\"CH4O2\", molecule=[Molecule(SMILES=\"COO\")], molecularWeight=(48.0413,'amu')), Species(label=\"C3H5O2\", molecule=[Molecule(SMILES=\"O=[C]CCO\")], molecularWeight=(73.0706,'amu'))]),\n",
       "  {'d12': 1.27819, 'd13': 2.54622, 'd23': 1.28485}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8O-2\", molecule=[Molecule(SMILES=\"CC(C)C=O\")], molecularWeight=(72.1057,'amu')), Species(label=\"O2\", molecule=[Molecule(SMILES=\"[O][O]\")], molecularWeight=(31.9988,'amu'))], products=[Species(label=\"HO2\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu')), Species(label=\"C4H7O-2\", molecule=[Molecule(SMILES=\"CC(C)[C]=O\")], molecularWeight=(71.0978,'amu'))], degeneracy=4.0),\n",
       "  {'d12': 1.43988, 'd13': 2.58202, 'd23': 1.15541}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8O-10\", molecule=[Molecule(SMILES=\"CCCC=O\")], molecularWeight=(72.1057,'amu')), Species(label=\"CH3\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu'))], products=[Species(label=\"CH4\", molecule=[Molecule(SMILES=\"C\")], molecularWeight=(16.0425,'amu')), Species(label=\"C4H7O-10\", molecule=[Molecule(SMILES=\"CCC[C]=O\")], molecularWeight=(71.0978,'amu'))]),\n",
       "  {'d12': 1.26491, 'd13': 2.756, 'd23': 1.4911}),\n",
       " (Reaction(reactants=[Species(label=\"C3H6O-2\", molecule=[Molecule(SMILES=\"C=CCO\")], molecularWeight=(58.0791,'amu')), Species(label=\"HO\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu'))], products=[Species(label=\"H2O\", molecule=[Molecule(SMILES=\"O\")], molecularWeight=(18.0153,'amu')), Species(label=\"C3H5O-2\", molecule=[Molecule(SMILES=\"C=[C]CO\")], molecularWeight=(57.0712,'amu'))]),\n",
       "  {'d12': 1.20753, 'd13': 2.46728, 'd23': 1.30303}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10-3\", molecule=[Molecule(SMILES=\"CCCC\")], molecularWeight=(58.1222,'amu')), Species(label=\"HO\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu'))], products=[Species(label=\"H2O\", molecule=[Molecule(SMILES=\"O\")], molecularWeight=(18.0153,'amu')), Species(label=\"C4H9-3\", molecule=[Molecule(SMILES=\"[CH2]CCC\")], molecularWeight=(57.1143,'amu'))], degeneracy=6.0),\n",
       "  {'d12': 1.16134, 'd13': 2.58315, 'd23': 1.42809}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-3\", molecule=[Molecule(SMILES=\"CC(C)(C)O\")], molecularWeight=(74.1216,'amu')), Species(label=\"CH3O\", molecule=[Molecule(SMILES=\"[CH2]O\")], molecularWeight=(31.0339,'amu'))], products=[Species(label=\"CH4O\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu')), Species(label=\"C4H9O-3\", molecule=[Molecule(SMILES=\"CC(C)(C)[O]\")], molecularWeight=(73.1137,'amu'))]),\n",
       "  {'d12': 1.33781, 'd13': 2.54336, 'd23': 1.21096}),\n",
       " (Reaction(reactants=[Species(label=\"C3H6-1\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"HO\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu'))], products=[Species(label=\"H2O\", molecule=[Molecule(SMILES=\"O\")], molecularWeight=(18.0153,'amu')), Species(label=\"C3H5-1\", molecule=[Molecule(SMILES=\"[CH]=CC\")], molecularWeight=(41.0718,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.19907, 'd13': 2.47989, 'd23': 1.30518}),\n",
       " (Reaction(reactants=[Species(label=\"C2H5O2\", molecule=[Molecule(SMILES=\"CCO[O]\")], molecularWeight=(61.0599,'amu')), Species(label=\"C4H10-3\", molecule=[Molecule(SMILES=\"CCCC\")], molecularWeight=(58.1222,'amu'))], products=[Species(label=\"C2H6O2\", molecule=[Molecule(SMILES=\"CCOO\")], molecularWeight=(62.0678,'amu')), Species(label=\"C4H9-3\", molecule=[Molecule(SMILES=\"[CH2]CCC\")], molecularWeight=(57.1143,'amu'))], degeneracy=6.0),\n",
       "  {'d12': 1.3541, 'd13': 2.51405, 'd23': 1.1675}),\n",
       " (Reaction(reactants=[Species(label=\"C3H6\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"HO\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu'))], products=[Species(label=\"H2O\", molecule=[Molecule(SMILES=\"O\")], molecularWeight=(18.0153,'amu')), Species(label=\"C3H5\", molecule=[Molecule(SMILES=\"[CH2]C=C\"), Molecule(SMILES=\"[CH2]C=C\")], molecularWeight=(41.0718,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.15273, 'd13': 2.62763, 'd23': 1.48312}),\n",
       " (Reaction(reactants=[Species(label=\"HO\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu')), Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu'))], products=[Species(label=\"H2O\", molecule=[Molecule(SMILES=\"O\")], molecularWeight=(18.0153,'amu')), Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 0.807698, 'd13': 2.1649, 'd23': 1.37764}),\n",
       " (Reaction(reactants=[Species(label=\"HO2\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu')), Species(label=\"C3H5O3\", molecule=[Molecule(SMILES=\"CC(=O)CO[O]\")], molecularWeight=(89.07,'amu'))], products=[Species(label=\"C3H6O3\", molecule=[Molecule(SMILES=\"CC(=O)COO\")], molecularWeight=(90.0779,'amu')), Species(label=\"O2\", molecule=[Molecule(SMILES=\"[O][O]\")], molecularWeight=(31.9988,'amu'))]),\n",
       "  {'d12': 1.09316, 'd13': 2.39726, 'd23': 1.32075}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-2\", molecule=[Molecule(SMILES=\"CCC(C)O\")], molecularWeight=(74.1216,'amu')), Species(label=\"CH3\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu'))], products=[Species(label=\"CH4\", molecule=[Molecule(SMILES=\"C\")], molecularWeight=(16.0425,'amu')), Species(label=\"C4H9O-2\", molecule=[Molecule(SMILES=\"C[CH]C(C)O\")], molecularWeight=(73.1137,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.30157, 'd13': 2.68434, 'd23': 1.3878}),\n",
       " (Reaction(reactants=[Species(label=\"C4H6O-3\", molecule=[Molecule(SMILES=\"CC=CC=O\")], molecularWeight=(70.0898,'amu')), Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'))], products=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"C4H5O-3\", molecule=[Molecule(SMILES=\"[CH2]C=CC=O\"), Molecule(SMILES=\"C=C[CH]C=O\"), Molecule(SMILES=\"C=CC=C[O]\")], molecularWeight=(69.0819,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.23628, 'd13': 2.29327, 'd23': 1.05863}),\n",
       " (Reaction(reactants=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"C4H9O2\", molecule=[Molecule(SMILES=\"CCC(C)O[O]\")], molecularWeight=(89.1131,'amu'))], products=[Species(label=\"C4H10O2\", molecule=[Molecule(SMILES=\"CCC(C)OO\")], molecularWeight=(90.121,'amu')), Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.0094, 'd13': 2.12211, 'd23': 1.11523}),\n",
       " (Reaction(reactants=[Species(label=\"C3H4O-1\", molecule=[Molecule(SMILES=\"C=CC=O\")], molecularWeight=(56.0633,'amu')), Species(label=\"O\", molecule=[Molecule(SMILES=\"[O]\")], molecularWeight=(15.9994,'amu'))], products=[Species(label=\"HO-1\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu')), Species(label=\"C3H3O-1\", molecule=[Molecule(SMILES=\"C=C[C]=O\"), Molecule(SMILES=\"[CH2]C=C=O\")], molecularWeight=(55.0553,'amu'))]),\n",
       "  {'d12': 1.1779, 'd13': 2.65104, 'd23': 1.47913}),\n",
       " (Reaction(reactants=[Species(label=\"CH3O2\", molecule=[Molecule(SMILES=\"CO[O]\")], molecularWeight=(47.0333,'amu')), Species(label=\"C3H8\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu'))], products=[Species(label=\"CH4O2\", molecule=[Molecule(SMILES=\"COO\")], molecularWeight=(48.0413,'amu')), Species(label=\"C3H7\", molecule=[Molecule(SMILES=\"[CH2]CC\")], molecularWeight=(43.0877,'amu'))], degeneracy=6.0),\n",
       "  {'d12': 1.34409, 'd13': 2.51431, 'd23': 1.17458}),\n",
       " (Reaction(reactants=[Species(label=\"C4H9O3-5\", molecule=[Molecule(SMILES=\"CC(C)(O)CO[O]\")], molecularWeight=(105.112,'amu')), Species(label=\"H2O2\", molecule=[Molecule(SMILES=\"OO\")], molecularWeight=(34.0147,'amu'))], products=[Species(label=\"C4H10O3-5\", molecule=[Molecule(SMILES=\"CC(C)(O)COO\")], molecularWeight=(106.12,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.18618, 'd13': 2.33512, 'd23': 1.16952}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-6\", molecule=[Molecule(SMILES=\"CCCCO\")], molecularWeight=(74.1216,'amu')), Species(label=\"CH3\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu'))], products=[Species(label=\"CH4\", molecule=[Molecule(SMILES=\"C\")], molecularWeight=(16.0425,'amu')), Species(label=\"C4H9O-6\", molecule=[Molecule(SMILES=\"CCC[CH]O\")], molecularWeight=(73.1137,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.27322, 'd13': 2.70814, 'd23': 1.44002}),\n",
       " (Reaction(reactants=[Species(label=\"C2H4O2\", molecule=[Molecule(SMILES=\"O=CCO\")], molecularWeight=(60.052,'amu')), Species(label=\"O2\", molecule=[Molecule(SMILES=\"[O][O]\")], molecularWeight=(31.9988,'amu'))], products=[Species(label=\"HO2\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu')), Species(label=\"C2H3O2\", molecule=[Molecule(SMILES=\"O=[C]CO\")], molecularWeight=(59.044,'amu'))], degeneracy=4.0),\n",
       "  {'d12': 1.4872, 'd13': 2.58069, 'd23': 1.1193}),\n",
       " (Reaction(reactants=[Species(label=\"C4H9O2-3\", molecule=[Molecule(SMILES=\"CC(C)CO[O]\")], molecularWeight=(89.1131,'amu')), Species(label=\"C2H4O-1\", molecule=[Molecule(SMILES=\"CC=O\")], molecularWeight=(44.0526,'amu'))], products=[Species(label=\"C4H10O2-3\", molecule=[Molecule(SMILES=\"CC(C)COO\")], molecularWeight=(90.121,'amu')), Species(label=\"C2H3O-1\", molecule=[Molecule(SMILES=\"C[C]=O\")], molecularWeight=(43.0446,'amu'))]),\n",
       "  {'d12': 1.28079, 'd13': 2.53443, 'd23': 1.27641}),\n",
       " (Reaction(reactants=[Species(label=\"C4H9O2-1\", molecule=[Molecule(SMILES=\"CC(C)(C)O[O]\")], molecularWeight=(89.1131,'amu')), Species(label=\"CH2O\", molecule=[Molecule(SMILES=\"C=O\")], molecularWeight=(30.026,'amu'))], products=[Species(label=\"C4H10O2-1\", molecule=[Molecule(SMILES=\"CC(C)(C)OO\")], molecularWeight=(90.121,'amu')), Species(label=\"CHO\", molecule=[Molecule(SMILES=\"[CH]=O\")], molecularWeight=(29.018,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.30994, 'd13': 2.52181, 'd23': 1.22256}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10-2\", molecule=[Molecule(SMILES=\"CC(C)C\")], molecularWeight=(58.1222,'amu')), Species(label=\"O\", molecule=[Molecule(SMILES=\"[O]\")], molecularWeight=(15.9994,'amu'))], products=[Species(label=\"HO-1\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu')), Species(label=\"C4H9-2\", molecule=[Molecule(SMILES=\"C[C](C)C\")], molecularWeight=(57.1143,'amu'))]),\n",
       "  {'d12': 1.2188, 'd13': 2.53735, 'd23': 1.32031}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10-1\", molecule=[Molecule(SMILES=\"CCCC\")], molecularWeight=(58.1222,'amu')), Species(label=\"C2H3\", molecule=[Molecule(SMILES=\"[CH]=C\")], molecularWeight=(27.0452,'amu'))], products=[Species(label=\"C2H4\", molecule=[Molecule(SMILES=\"C=C\")], molecularWeight=(28.0532,'amu')), Species(label=\"C4H9-1\", molecule=[Molecule(SMILES=\"C[CH]CC\")], molecularWeight=(57.1143,'amu'))], degeneracy=4.0),\n",
       "  {'d12': 1.26249, 'd13': 2.68204, 'd23': 1.43174}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-11\", molecule=[Molecule(SMILES=\"CCCCO\")], molecularWeight=(74.1216,'amu')), Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'))], products=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"C4H9O-11\", molecule=[Molecule(SMILES=\"[CH2]CCCO\")], molecularWeight=(73.1137,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.3582, 'd13': 2.27817, 'd23': 0.923499}),\n",
       " (Reaction(reactants=[Species(label=\"CH2O\", molecule=[Molecule(SMILES=\"C=O\")], molecularWeight=(30.026,'amu')), Species(label=\"CHO2\", molecule=[Molecule(SMILES=\"[O]C=O\"), Molecule(SMILES=\"[O]C=O\")], molecularWeight=(45.0174,'amu'))], products=[Species(label=\"CH2O2\", molecule=[Molecule(SMILES=\"O=CO\")], molecularWeight=(46.0254,'amu')), Species(label=\"CHO\", molecule=[Molecule(SMILES=\"[CH]=O\")], molecularWeight=(29.018,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.14999, 'd13': 2.68023, 'd23': 1.576}),\n",
       " (Reaction(reactants=[Species(label=\"C3H7O2\", molecule=[Molecule(SMILES=\"CC(C)O[O]\")], molecularWeight=(75.0865,'amu')), Species(label=\"CH2O\", molecule=[Molecule(SMILES=\"C=O\")], molecularWeight=(30.026,'amu'))], products=[Species(label=\"C3H8O2\", molecule=[Molecule(SMILES=\"CC(C)OO\")], molecularWeight=(76.0944,'amu')), Species(label=\"CHO\", molecule=[Molecule(SMILES=\"[CH]=O\")], molecularWeight=(29.018,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.31734, 'd13': 2.5013, 'd23': 1.21935}),\n",
       " (Reaction(reactants=[Species(label=\"CH3\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu')), Species(label=\"C3H8\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu'))], products=[Species(label=\"CH4\", molecule=[Molecule(SMILES=\"C\")], molecularWeight=(16.0425,'amu')), Species(label=\"C3H7\", molecule=[Molecule(SMILES=\"[CH2]CC\")], molecularWeight=(43.0877,'amu'))], degeneracy=6.0),\n",
       "  {'d12': 1.31021, 'd13': 2.67991, 'd23': 1.37275}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-1\", molecule=[Molecule(SMILES=\"CCCCO\")], molecularWeight=(74.1216,'amu')), Species(label=\"CH3O-1\", molecule=[Molecule(SMILES=\"C[O]\")], molecularWeight=(31.0339,'amu'))], products=[Species(label=\"CH4O-1\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu')), Species(label=\"C4H9O-1\", molecule=[Molecule(SMILES=\"CCCC[O]\")], molecularWeight=(73.1137,'amu'))]),\n",
       "  {'d12': 1.15584, 'd13': 2.27115, 'd23': 1.15614}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O\", molecule=[Molecule(SMILES=\"CC(C)CO\")], molecularWeight=(74.1216,'amu')), Species(label=\"HO\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu'))], products=[Species(label=\"H2O\", molecule=[Molecule(SMILES=\"O\")], molecularWeight=(18.0153,'amu')), Species(label=\"C4H9O\", molecule=[Molecule(SMILES=\"[CH2]C(C)CO\")], molecularWeight=(73.1137,'amu'))], degeneracy=6.0),\n",
       "  {'d12': 1.18767, 'd13': 2.51643, 'd23': 1.36939}),\n",
       " (Reaction(reactants=[Species(label=\"C3H6O2\", molecule=[Molecule(SMILES=\"O=CCCO\")], molecularWeight=(74.0785,'amu')), Species(label=\"HO\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu'))], products=[Species(label=\"H2O\", molecule=[Molecule(SMILES=\"O\")], molecularWeight=(18.0153,'amu')), Species(label=\"C3H5O2\", molecule=[Molecule(SMILES=\"O=[C]CCO\")], molecularWeight=(73.0706,'amu'))]),\n",
       "  {'d12': 1.15497, 'd13': 2.66467, 'd23': 1.5552}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-3\", molecule=[Molecule(SMILES=\"CC(C)(C)O\")], molecularWeight=(74.1216,'amu')), Species(label=\"CH3O-1\", molecule=[Molecule(SMILES=\"C[O]\")], molecularWeight=(31.0339,'amu'))], products=[Species(label=\"CH4O-1\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu')), Species(label=\"C4H9O-3\", molecule=[Molecule(SMILES=\"CC(C)(C)[O]\")], molecularWeight=(73.1137,'amu'))]),\n",
       "  {'d12': 1.14744, 'd13': 2.27419, 'd23': 1.16826}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-5\", molecule=[Molecule(SMILES=\"CC(C)(C)O\")], molecularWeight=(74.1216,'amu')), Species(label=\"CH3O2\", molecule=[Molecule(SMILES=\"CO[O]\")], molecularWeight=(47.0333,'amu'))], products=[Species(label=\"CH4O2\", molecule=[Molecule(SMILES=\"COO\")], molecularWeight=(48.0413,'amu')), Species(label=\"C4H9O-5\", molecule=[Molecule(SMILES=\"[CH2]C(C)(C)O\")], molecularWeight=(73.1137,'amu'))], degeneracy=9.0),\n",
       "  {'d12': 1.35041, 'd13': 2.51022, 'd23': 1.17148}),\n",
       " (Reaction(reactants=[Species(label=\"C2H6O-3\", molecule=[Molecule(SMILES=\"COC\")], molecularWeight=(46.0684,'amu')), Species(label=\"CH3O2\", molecule=[Molecule(SMILES=\"CO[O]\")], molecularWeight=(47.0333,'amu'))], products=[Species(label=\"CH4O2\", molecule=[Molecule(SMILES=\"COO\")], molecularWeight=(48.0413,'amu')), Species(label=\"C2H5O-3\", molecule=[Molecule(SMILES=\"[CH2]OC\")], molecularWeight=(45.0605,'amu'))], degeneracy=6.0),\n",
       "  {'d12': 1.29704, 'd13': 2.51931, 'd23': 1.2412}),\n",
       " (Reaction(reactants=[Species(label=\"C2H4O-1\", molecule=[Molecule(SMILES=\"CC=O\")], molecularWeight=(44.0526,'amu')), Species(label=\"C2H3O3\", molecule=[Molecule(SMILES=\"CC(=O)O[O]\")], molecularWeight=(75.0434,'amu'))], products=[Species(label=\"C2H4O3\", molecule=[Molecule(SMILES=\"CC(=O)OO\")], molecularWeight=(76.0514,'amu')), Species(label=\"C2H3O-1\", molecule=[Molecule(SMILES=\"C[C]=O\")], molecularWeight=(43.0446,'amu'))]),\n",
       "  {'d12': 1.20087, 'd13': 2.6059, 'd23': 1.40977}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-12\", molecule=[Molecule(SMILES=\"CC(C)CO\")], molecularWeight=(74.1216,'amu')), Species(label=\"O2\", molecule=[Molecule(SMILES=\"[O][O]\")], molecularWeight=(31.9988,'amu'))], products=[Species(label=\"HO2\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu')), Species(label=\"C4H9O-12\", molecule=[Molecule(SMILES=\"CC(C)C[O]\")], molecularWeight=(73.1137,'amu'))], degeneracy=4.0),\n",
       "  {'d12': 1.41804, 'd13': 2.45523, 'd23': 1.04166}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8O-8\", molecule=[Molecule(SMILES=\"CCC(C)=O\")], molecularWeight=(72.1057,'amu')), Species(label=\"HO\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu'))], products=[Species(label=\"H2O\", molecule=[Molecule(SMILES=\"O\")], molecularWeight=(18.0153,'amu')), Species(label=\"C4H7O-8\", molecule=[Molecule(SMILES=\"C[CH]C(C)=O\"), Molecule(SMILES=\"CC=C(C)[O]\")], molecularWeight=(71.0978,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.16014, 'd13': 2.59174, 'd23': 1.45826}),\n",
       " (Reaction(reactants=[Species(label=\"C4H9O3-6\", molecule=[Molecule(SMILES=\"CC(O)C(C)O[O]\")], molecularWeight=(105.112,'amu')), Species(label=\"H2O2\", molecule=[Molecule(SMILES=\"OO\")], molecularWeight=(34.0147,'amu'))], products=[Species(label=\"C4H10O3-6\", molecule=[Molecule(SMILES=\"CC(O)C(C)OO\")], molecularWeight=(106.12,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.15004, 'd13': 2.33173, 'd23': 1.21074}),\n",
       " (Reaction(reactants=[Species(label=\"C3H4O-1\", molecule=[Molecule(SMILES=\"C=CC=O\")], molecularWeight=(56.0633,'amu')), Species(label=\"C3H7O2-1\", molecule=[Molecule(SMILES=\"CCCO[O]\")], molecularWeight=(75.0865,'amu'))], products=[Species(label=\"C3H8O2-1\", molecule=[Molecule(SMILES=\"CCCOO\")], molecularWeight=(76.0944,'amu')), Species(label=\"C3H3O-1\", molecule=[Molecule(SMILES=\"C=C[C]=O\"), Molecule(SMILES=\"[CH2]C=C=O\")], molecularWeight=(55.0553,'amu'))]),\n",
       "  {'d12': 1.29485, 'd13': 2.55209, 'd23': 1.26097}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-11\", molecule=[Molecule(SMILES=\"CCCCO\")], molecularWeight=(74.1216,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"H2O2\", molecule=[Molecule(SMILES=\"OO\")], molecularWeight=(34.0147,'amu')), Species(label=\"C4H9O-11\", molecule=[Molecule(SMILES=\"[CH2]CCCO\")], molecularWeight=(73.1137,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.33507, 'd13': 2.50829, 'd23': 1.18093}),\n",
       " (Reaction(reactants=[Species(label=\"C4H9O3-7\", molecule=[Molecule(SMILES=\"CCC(O)CO[O]\")], molecularWeight=(105.112,'amu')), Species(label=\"HO2\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"C4H10O3-7\", molecule=[Molecule(SMILES=\"CCC(O)COO\")], molecularWeight=(106.12,'amu')), Species(label=\"O2\", molecule=[Molecule(SMILES=\"[O][O]\")], molecularWeight=(31.9988,'amu'))]),\n",
       "  {'d12': 1.09299, 'd13': 2.39945, 'd23': 1.32444}),\n",
       " (Reaction(reactants=[Species(label=\"O\", molecule=[Molecule(SMILES=\"[O]\")], molecularWeight=(15.9994,'amu')), Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu'))], products=[Species(label=\"HO-1\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu')), Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 0.92189, 'd13': 2.10094, 'd23': 1.17905}),\n",
       " (Reaction(reactants=[Species(label=\"C4H6\", molecule=[Molecule(SMILES=\"C=CC=C\")], molecularWeight=(54.0904,'amu')), Species(label=\"C3H5\", molecule=[Molecule(SMILES=\"[CH2]C=C\"), Molecule(SMILES=\"[CH2]C=C\")], molecularWeight=(41.0718,'amu'))], products=[Species(label=\"C3H6\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"C4H5\", molecule=[Molecule(SMILES=\"[CH]=CC=C\")], molecularWeight=(53.0825,'amu'))], degeneracy=4.0),\n",
       "  {'d12': 1.48842, 'd13': 2.71449, 'd23': 1.22826}),\n",
       " (Reaction(reactants=[Species(label=\"C3H6O-1\", molecule=[Molecule(SMILES=\"CCC=O\")], molecularWeight=(58.0791,'amu')), Species(label=\"C2H5\", molecule=[Molecule(SMILES=\"C[CH2]\")], molecularWeight=(29.0611,'amu'))], products=[Species(label=\"C2H6\", molecule=[Molecule(SMILES=\"CC\")], molecularWeight=(30.069,'amu')), Species(label=\"C3H5O-1\", molecule=[Molecule(SMILES=\"CC[C]=O\")], molecularWeight=(57.0712,'amu'))]),\n",
       "  {'d12': 1.29035, 'd13': 2.74376, 'd23': 1.46332}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8-1\", molecule=[Molecule(SMILES=\"C=CCC\")], molecularWeight=(56.1063,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"H2O2\", molecule=[Molecule(SMILES=\"OO\")], molecularWeight=(34.0147,'amu')), Species(label=\"C4H7-1\", molecule=[Molecule(SMILES=\"[CH2]CC=C\")], molecularWeight=(55.0984,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.34299, 'd13': 2.50971, 'd23': 1.1709}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8O-7\", molecule=[Molecule(SMILES=\"CCC(C)=O\")], molecularWeight=(72.1057,'amu')), Species(label=\"CH3\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu'))], products=[Species(label=\"CH4\", molecule=[Molecule(SMILES=\"C\")], molecularWeight=(16.0425,'amu')), Species(label=\"C4H7O-7\", molecule=[Molecule(SMILES=\"[CH2]C(=O)CC\"), Molecule(SMILES=\"C=C([O])CC\")], molecularWeight=(71.0978,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.27588, 'd13': 2.69414, 'd23': 1.41879}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8O-10\", molecule=[Molecule(SMILES=\"CCCC=O\")], molecularWeight=(72.1057,'amu')), Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'))], products=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"C4H7O-10\", molecule=[Molecule(SMILES=\"CCC[C]=O\")], molecularWeight=(71.0978,'amu'))]),\n",
       "  {'d12': 1.25856, 'd13': 2.34255, 'd23': 1.08536}),\n",
       " (Reaction(reactants=[Species(label=\"C3H6\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"C3H7O2-1\", molecule=[Molecule(SMILES=\"CCCO[O]\")], molecularWeight=(75.0865,'amu'))], products=[Species(label=\"C3H8O2-1\", molecule=[Molecule(SMILES=\"CCCOO\")], molecularWeight=(76.0944,'amu')), Species(label=\"C3H5\", molecule=[Molecule(SMILES=\"[CH2]C=C\"), Molecule(SMILES=\"[CH2]C=C\")], molecularWeight=(41.0718,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.30581, 'd13': 2.52855, 'd23': 1.22796}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8O-10\", molecule=[Molecule(SMILES=\"CCCC=O\")], molecularWeight=(72.1057,'amu')), Species(label=\"O2\", molecule=[Molecule(SMILES=\"[O][O]\")], molecularWeight=(31.9988,'amu'))], products=[Species(label=\"HO2\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu')), Species(label=\"C4H7O-10\", molecule=[Molecule(SMILES=\"CCC[C]=O\")], molecularWeight=(71.0978,'amu'))], degeneracy=4.0),\n",
       "  {'d12': 1.44221, 'd13': 2.57829, 'd23': 1.1508}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8O-7\", molecule=[Molecule(SMILES=\"CCC(C)=O\")], molecularWeight=(72.1057,'amu')), Species(label=\"O2\", molecule=[Molecule(SMILES=\"[O][O]\")], molecularWeight=(31.9988,'amu'))], products=[Species(label=\"HO2\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu')), Species(label=\"C4H7O-7\", molecule=[Molecule(SMILES=\"[CH2]C(=O)CC\"), Molecule(SMILES=\"C=C([O])CC\")], molecularWeight=(71.0978,'amu'))], degeneracy=12.0),\n",
       "  {'d12': 1.56939, 'd13': 2.63396, 'd23': 1.07319}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-4\", molecule=[Molecule(SMILES=\"CCC(C)O\")], molecularWeight=(74.1216,'amu')), Species(label=\"CHO\", molecule=[Molecule(SMILES=\"[CH]=O\")], molecularWeight=(29.018,'amu'))], products=[Species(label=\"CH2O\", molecule=[Molecule(SMILES=\"C=O\")], molecularWeight=(30.026,'amu')), Species(label=\"C4H9O-4\", molecule=[Molecule(SMILES=\"[CH2]C(O)CC\")], molecularWeight=(73.1137,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.45833, 'd13': 2.73469, 'd23': 1.28557}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-14\", molecule=[Molecule(SMILES=\"CC(C)CO\")], molecularWeight=(74.1216,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"H2O2\", molecule=[Molecule(SMILES=\"OO\")], molecularWeight=(34.0147,'amu')), Species(label=\"C4H9O-14\", molecule=[Molecule(SMILES=\"CC(C)[CH]O\")], molecularWeight=(73.1137,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.29404, 'd13': 2.51707, 'd23': 1.23489}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8-1\", molecule=[Molecule(SMILES=\"C=CCC\")], molecularWeight=(56.1063,'amu')), Species(label=\"CH3O-1\", molecule=[Molecule(SMILES=\"C[O]\")], molecularWeight=(31.0339,'amu'))], products=[Species(label=\"CH4O-1\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu')), Species(label=\"C4H7-1\", molecule=[Molecule(SMILES=\"[CH2]CC=C\")], molecularWeight=(55.0984,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.23884, 'd13': 2.50371, 'd23': 1.2752}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O\", molecule=[Molecule(SMILES=\"CC(C)CO\")], molecularWeight=(74.1216,'amu')), Species(label=\"CH3O\", molecule=[Molecule(SMILES=\"[CH2]O\")], molecularWeight=(31.0339,'amu'))], products=[Species(label=\"CH4O\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu')), Species(label=\"C4H9O\", molecule=[Molecule(SMILES=\"[CH2]C(C)CO\")], molecularWeight=(73.1137,'amu'))], degeneracy=6.0),\n",
       "  {'d12': 1.40657, 'd13': 2.71161, 'd23': 1.31901}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8O-5\", molecule=[Molecule(SMILES=\"CCC=CO\")], molecularWeight=(72.1057,'amu')), Species(label=\"O2\", molecule=[Molecule(SMILES=\"[O][O]\")], molecularWeight=(31.9988,'amu'))], products=[Species(label=\"HO2\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu')), Species(label=\"C4H7O-5\", molecule=[Molecule(SMILES=\"C[CH]C=CO\"), Molecule(SMILES=\"CC=C[CH]O\")], molecularWeight=(71.0978,'amu'))], degeneracy=8.0),\n",
       "  {'d12': 1.42347, 'd13': 2.58592, 'd23': 1.16932}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8O-1\", molecule=[Molecule(SMILES=\"C=C(O)CC\")], molecularWeight=(72.1057,'amu')), Species(label=\"O2\", molecule=[Molecule(SMILES=\"[O][O]\")], molecularWeight=(31.9988,'amu'))], products=[Species(label=\"HO2\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu')), Species(label=\"C4H7O-1\", molecule=[Molecule(SMILES=\"C=C(O)[CH]C\"), Molecule(SMILES=\"[CH2]C(O)=CC\")], molecularWeight=(71.0978,'amu'))], degeneracy=8.0),\n",
       "  {'d12': 1.4607, 'd13': 2.57921, 'd23': 1.14076}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-2\", molecule=[Molecule(SMILES=\"CCC(C)O\")], molecularWeight=(74.1216,'amu')), Species(label=\"CH3O2\", molecule=[Molecule(SMILES=\"CO[O]\")], molecularWeight=(47.0333,'amu'))], products=[Species(label=\"CH4O2\", molecule=[Molecule(SMILES=\"COO\")], molecularWeight=(48.0413,'amu')), Species(label=\"C4H9O-2\", molecule=[Molecule(SMILES=\"C[CH]C(C)O\")], molecularWeight=(73.1137,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.34035, 'd13': 2.50849, 'd23': 1.18081}),\n",
       " (Reaction(reactants=[Species(label=\"C2H4O-1\", molecule=[Molecule(SMILES=\"CC=O\")], molecularWeight=(44.0526,'amu')), Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'))], products=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"C2H3O-1\", molecule=[Molecule(SMILES=\"C[C]=O\")], molecularWeight=(43.0446,'amu'))]),\n",
       "  {'d12': 1.26001, 'd13': 2.34131, 'd23': 1.08253}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-5\", molecule=[Molecule(SMILES=\"CC(C)(C)O\")], molecularWeight=(74.1216,'amu')), Species(label=\"CHO\", molecule=[Molecule(SMILES=\"[CH]=O\")], molecularWeight=(29.018,'amu'))], products=[Species(label=\"CH2O\", molecule=[Molecule(SMILES=\"C=O\")], molecularWeight=(30.026,'amu')), Species(label=\"C4H9O-5\", molecule=[Molecule(SMILES=\"[CH2]C(C)(C)O\")], molecularWeight=(73.1137,'amu'))], degeneracy=9.0),\n",
       "  {'d12': 1.46101, 'd13': 2.70699, 'd23': 1.27771}),\n",
       " (Reaction(reactants=[Species(label=\"CH4O\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu')), Species(label=\"C4H9O2-2\", molecule=[Molecule(SMILES=\"CCCCO[O]\")], molecularWeight=(89.1131,'amu'))], products=[Species(label=\"C4H10O2-2\", molecule=[Molecule(SMILES=\"CCCCOO\")], molecularWeight=(90.121,'amu')), Species(label=\"CH3O\", molecule=[Molecule(SMILES=\"[CH2]O\")], molecularWeight=(31.0339,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.32293, 'd13': 2.50236, 'd23': 1.21507}),\n",
       " (Reaction(reactants=[Species(label=\"C3H5-1\", molecule=[Molecule(SMILES=\"[CH]=CC\")], molecularWeight=(41.0718,'amu')), Species(label=\"CHO-1\", molecule=[Molecule(SMILES=\"[CH]=O\")], molecularWeight=(29.018,'amu'))], products=[Species(label=\"C3H6-1\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"CO\", molecule=[Molecule(SMILES=\"[C]=O\")], molecularWeight=(28.0101,'amu'))]),\n",
       "  {'d12': 1.30049, 'd13': 2.77114, 'd23': 1.53619}),\n",
       " (Reaction(reactants=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"CH3O2\", molecule=[Molecule(SMILES=\"CO[O]\")], molecularWeight=(47.0333,'amu'))], products=[Species(label=\"CH4O2\", molecule=[Molecule(SMILES=\"COO\")], molecularWeight=(48.0413,'amu')), Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.01507, 'd13': 2.12622, 'd23': 1.11372}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-13\", molecule=[Molecule(SMILES=\"CC(C)CO\")], molecularWeight=(74.1216,'amu')), Species(label=\"CH3\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu'))], products=[Species(label=\"CH4\", molecule=[Molecule(SMILES=\"C\")], molecularWeight=(16.0425,'amu')), Species(label=\"C4H9O-13\", molecule=[Molecule(SMILES=\"C[C](C)CO\")], molecularWeight=(73.1137,'amu'))]),\n",
       "  {'d12': 1.28028, 'd13': 2.68985, 'd23': 1.41013}),\n",
       " (Reaction(reactants=[Species(label=\"C4H6-2\", molecule=[Molecule(SMILES=\"C=C=CC\")], molecularWeight=(54.0904,'amu')), Species(label=\"HO\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu'))], products=[Species(label=\"H2O\", molecule=[Molecule(SMILES=\"O\")], molecularWeight=(18.0153,'amu')), Species(label=\"C4H5-2\", molecule=[Molecule(SMILES=\"[CH2]C=C=C\"), Molecule(SMILES=\"C=[C]C=C\")], molecularWeight=(53.0825,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.15474, 'd13': 2.60262, 'd23': 1.46972}),\n",
       " (Reaction(reactants=[Species(label=\"C2H6O-2\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"CH3O2\", molecule=[Molecule(SMILES=\"CO[O]\")], molecularWeight=(47.0333,'amu'))], products=[Species(label=\"CH4O2\", molecule=[Molecule(SMILES=\"COO\")], molecularWeight=(48.0413,'amu')), Species(label=\"C2H5O-2\", molecule=[Molecule(SMILES=\"CC[O]\")], molecularWeight=(45.0605,'amu'))]),\n",
       "  {'d12': 1.30442, 'd13': 2.36569, 'd23': 1.07889}),\n",
       " (Reaction(reactants=[Species(label=\"C4H9O2-3\", molecule=[Molecule(SMILES=\"CC(C)CO[O]\")], molecularWeight=(89.1131,'amu')), Species(label=\"C3H4O-1\", molecule=[Molecule(SMILES=\"C=CC=O\")], molecularWeight=(56.0633,'amu'))], products=[Species(label=\"C4H10O2-3\", molecule=[Molecule(SMILES=\"CC(C)COO\")], molecularWeight=(90.121,'amu')), Species(label=\"C3H3O-1\", molecule=[Molecule(SMILES=\"C=C[C]=O\"), Molecule(SMILES=\"[CH2]C=C=O\")], molecularWeight=(55.0553,'amu'))]),\n",
       "  {'d12': 1.31119, 'd13': 2.52486, 'd23': 1.23022}),\n",
       " (Reaction(reactants=[Species(label=\"CH3\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu')), Species(label=\"C3H8-1\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu'))], products=[Species(label=\"CH4\", molecule=[Molecule(SMILES=\"C\")], molecularWeight=(16.0425,'amu')), Species(label=\"C3H7-1\", molecule=[Molecule(SMILES=\"C[CH]C\")], molecularWeight=(43.0877,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.28698, 'd13': 2.68593, 'd23': 1.4028}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-10\", molecule=[Molecule(SMILES=\"CCCCO\")], molecularWeight=(74.1216,'amu')), Species(label=\"CH3O-1\", molecule=[Molecule(SMILES=\"C[O]\")], molecularWeight=(31.0339,'amu'))], products=[Species(label=\"CH4O-1\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu')), Species(label=\"C4H9O-10\", molecule=[Molecule(SMILES=\"CC[CH]CO\")], molecularWeight=(73.1137,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.22719, 'd13': 2.51447, 'd23': 1.32214}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-6\", molecule=[Molecule(SMILES=\"CCCCO\")], molecularWeight=(74.1216,'amu')), Species(label=\"O2\", molecule=[Molecule(SMILES=\"[O][O]\")], molecularWeight=(31.9988,'amu'))], products=[Species(label=\"HO2\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu')), Species(label=\"C4H9O-6\", molecule=[Molecule(SMILES=\"CCC[CH]O\")], molecularWeight=(73.1137,'amu'))], degeneracy=8.0),\n",
       "  {'d12': 1.46443, 'd13': 2.5474, 'd23': 1.13526}),\n",
       " (Reaction(reactants=[Species(label=\"C2H6O-1\", molecule=[Molecule(SMILES=\"CCO\")], molecularWeight=(46.0684,'amu')), Species(label=\"CH3\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu'))], products=[Species(label=\"CH4\", molecule=[Molecule(SMILES=\"C\")], molecularWeight=(16.0425,'amu')), Species(label=\"C2H5O-1\", molecule=[Molecule(SMILES=\"[CH2]CO\")], molecularWeight=(45.0605,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.31356, 'd13': 2.68542, 'd23': 1.37606}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-10\", molecule=[Molecule(SMILES=\"CCCCO\")], molecularWeight=(74.1216,'amu')), Species(label=\"CH3\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu'))], products=[Species(label=\"CH4\", molecule=[Molecule(SMILES=\"C\")], molecularWeight=(16.0425,'amu')), Species(label=\"C4H9O-10\", molecule=[Molecule(SMILES=\"CC[CH]CO\")], molecularWeight=(73.1137,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.29289, 'd13': 2.69841, 'd23': 1.40938}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8-3\", molecule=[Molecule(SMILES=\"CC=CC\")], molecularWeight=(56.1063,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"H2O2\", molecule=[Molecule(SMILES=\"OO\")], molecularWeight=(34.0147,'amu')), Species(label=\"C4H7-3\", molecule=[Molecule(SMILES=\"[CH2]C=CC\"), Molecule(SMILES=\"C=C[CH]C\")], molecularWeight=(55.0984,'amu'))], degeneracy=6.0),\n",
       "  {'d12': 1.28628, 'd13': 2.51947, 'd23': 1.25001}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10-3\", molecule=[Molecule(SMILES=\"CCCC\")], molecularWeight=(58.1222,'amu')), Species(label=\"C3H5\", molecule=[Molecule(SMILES=\"[CH2]C=C\"), Molecule(SMILES=\"[CH2]C=C\")], molecularWeight=(41.0718,'amu'))], products=[Species(label=\"C3H6\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"C4H9-3\", molecule=[Molecule(SMILES=\"[CH2]CCC\")], molecularWeight=(57.1143,'amu'))], degeneracy=6.0),\n",
       "  {'d12': 1.42499, 'd13': 2.7033, 'd23': 1.28149}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8O-11\", molecule=[Molecule(SMILES=\"CCCC=O\")], molecularWeight=(72.1057,'amu')), Species(label=\"CH3O2\", molecule=[Molecule(SMILES=\"CO[O]\")], molecularWeight=(47.0333,'amu'))], products=[Species(label=\"CH4O2\", molecule=[Molecule(SMILES=\"COO\")], molecularWeight=(48.0413,'amu')), Species(label=\"C4H7O-11\", molecule=[Molecule(SMILES=\"C[CH]CC=O\")], molecularWeight=(71.0978,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.32747, 'd13': 2.49557, 'd23': 1.19638}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-1\", molecule=[Molecule(SMILES=\"CCCCO\")], molecularWeight=(74.1216,'amu')), Species(label=\"O\", molecule=[Molecule(SMILES=\"[O]\")], molecularWeight=(15.9994,'amu'))], products=[Species(label=\"HO-1\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu')), Species(label=\"C4H9O-1\", molecule=[Molecule(SMILES=\"CCCC[O]\")], molecularWeight=(73.1137,'amu'))]),\n",
       "  {'d12': 1.14834, 'd13': 2.277, 'd23': 1.16713}),\n",
       " (Reaction(reactants=[Species(label=\"C3H5\", molecule=[Molecule(SMILES=\"[CH2]C=C\"), Molecule(SMILES=\"[CH2]C=C\")], molecularWeight=(41.0718,'amu')), Species(label=\"CHO-1\", molecule=[Molecule(SMILES=\"[CH]=O\")], molecularWeight=(29.018,'amu'))], products=[Species(label=\"C3H6\", molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu')), Species(label=\"CO\", molecule=[Molecule(SMILES=\"[C]=O\")], molecularWeight=(28.0101,'amu'))]),\n",
       "  {'d12': 1.32319, 'd13': 2.78881, 'd23': 1.5043}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O\", molecule=[Molecule(SMILES=\"CC(C)CO\")], molecularWeight=(74.1216,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"H2O2\", molecule=[Molecule(SMILES=\"OO\")], molecularWeight=(34.0147,'amu')), Species(label=\"C4H9O\", molecule=[Molecule(SMILES=\"[CH2]C(C)CO\")], molecularWeight=(73.1137,'amu'))], degeneracy=6.0),\n",
       "  {'d12': 1.33721, 'd13': 2.50867, 'd23': 1.17762}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8O-8\", molecule=[Molecule(SMILES=\"CCC(C)=O\")], molecularWeight=(72.1057,'amu')), Species(label=\"C2H3\", molecule=[Molecule(SMILES=\"[CH]=C\")], molecularWeight=(27.0452,'amu'))], products=[Species(label=\"C2H4\", molecule=[Molecule(SMILES=\"C=C\")], molecularWeight=(28.0532,'amu')), Species(label=\"C4H7O-8\", molecule=[Molecule(SMILES=\"C[CH]C(C)=O\"), Molecule(SMILES=\"CC=C(C)[O]\")], molecularWeight=(71.0978,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.23128, 'd13': 2.71312, 'd23': 1.48534}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O\", molecule=[Molecule(SMILES=\"CC(C)CO\")], molecularWeight=(74.1216,'amu')), Species(label=\"C2H5\", molecule=[Molecule(SMILES=\"C[CH2]\")], molecularWeight=(29.0611,'amu'))], products=[Species(label=\"C2H6\", molecule=[Molecule(SMILES=\"CC\")], molecularWeight=(30.069,'amu')), Species(label=\"C4H9O\", molecule=[Molecule(SMILES=\"[CH2]C(C)CO\")], molecularWeight=(73.1137,'amu'))], degeneracy=6.0),\n",
       "  {'d12': 1.35347, 'd13': 2.69186, 'd23': 1.34414}),\n",
       " (Reaction(reactants=[Species(label=\"C3H4\", molecule=[Molecule(SMILES=\"C=C=C\")], molecularWeight=(40.0639,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"H2O2\", molecule=[Molecule(SMILES=\"OO\")], molecularWeight=(34.0147,'amu')), Species(label=\"C3H3\", molecule=[Molecule(SMILES=\"[CH]=C=C\"), Molecule(SMILES=\"C#C[CH2]\")], molecularWeight=(39.0559,'amu'))], degeneracy=4.0),\n",
       "  {'d12': 1.31843, 'd13': 2.4989, 'd23': 1.1965}),\n",
       " (Reaction(reactants=[Species(label=\"CH2O\", molecule=[Molecule(SMILES=\"C=O\")], molecularWeight=(30.026,'amu')), Species(label=\"C2H3O3\", molecule=[Molecule(SMILES=\"CC(=O)O[O]\")], molecularWeight=(75.0434,'amu'))], products=[Species(label=\"C2H4O3\", molecule=[Molecule(SMILES=\"CC(=O)OO\")], molecularWeight=(76.0514,'amu')), Species(label=\"CHO\", molecule=[Molecule(SMILES=\"[CH]=O\")], molecularWeight=(29.018,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.20961, 'd13': 2.56404, 'd23': 1.37366}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-2\", molecule=[Molecule(SMILES=\"CCC(C)O\")], molecularWeight=(74.1216,'amu')), Species(label=\"C2H5\", molecule=[Molecule(SMILES=\"C[CH2]\")], molecularWeight=(29.0611,'amu'))], products=[Species(label=\"C2H6\", molecule=[Molecule(SMILES=\"CC\")], molecularWeight=(30.069,'amu')), Species(label=\"C4H9O-2\", molecule=[Molecule(SMILES=\"C[CH]C(C)O\")], molecularWeight=(73.1137,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.32618, 'd13': 2.68386, 'd23': 1.36621}),\n",
       " (Reaction(reactants=[Species(label=\"C2H4O-1\", molecule=[Molecule(SMILES=\"CC=O\")], molecularWeight=(44.0526,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"H2O2\", molecule=[Molecule(SMILES=\"OO\")], molecularWeight=(34.0147,'amu')), Species(label=\"C2H3O-1\", molecule=[Molecule(SMILES=\"C[C]=O\")], molecularWeight=(43.0446,'amu'))]),\n",
       "  {'d12': 1.25934, 'd13': 2.53339, 'd23': 1.29984}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-3\", molecule=[Molecule(SMILES=\"CC(C)(C)O\")], molecularWeight=(74.1216,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"H2O2\", molecule=[Molecule(SMILES=\"OO\")], molecularWeight=(34.0147,'amu')), Species(label=\"C4H9O-3\", molecule=[Molecule(SMILES=\"CC(C)(C)[O]\")], molecularWeight=(73.1137,'amu'))]),\n",
       "  {'d12': 1.2532, 'd13': 2.33626, 'd23': 1.09323}),\n",
       " (Reaction(reactants=[Species(label=\"C4H9O2\", molecule=[Molecule(SMILES=\"CCC(C)O[O]\")], molecularWeight=(89.1131,'amu')), Species(label=\"CH2O\", molecule=[Molecule(SMILES=\"C=O\")], molecularWeight=(30.026,'amu'))], products=[Species(label=\"C4H10O2\", molecule=[Molecule(SMILES=\"CCC(C)OO\")], molecularWeight=(90.121,'amu')), Species(label=\"CHO\", molecule=[Molecule(SMILES=\"[CH]=O\")], molecularWeight=(29.018,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.31177, 'd13': 2.50853, 'd23': 1.22092}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-5\", molecule=[Molecule(SMILES=\"CC(C)(C)O\")], molecularWeight=(74.1216,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"H2O2\", molecule=[Molecule(SMILES=\"OO\")], molecularWeight=(34.0147,'amu')), Species(label=\"C4H9O-5\", molecule=[Molecule(SMILES=\"[CH2]C(C)(C)O\")], molecularWeight=(73.1137,'amu'))], degeneracy=9.0),\n",
       "  {'d12': 1.33699, 'd13': 2.50353, 'd23': 1.17532}),\n",
       " (Reaction(reactants=[Species(label=\"C2H4O2-2\", molecule=[Molecule(SMILES=\"COC=O\")], molecularWeight=(60.052,'amu')), Species(label=\"HO\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu'))], products=[Species(label=\"H2O\", molecule=[Molecule(SMILES=\"O\")], molecularWeight=(18.0153,'amu')), Species(label=\"C2H3O2-2\", molecule=[Molecule(SMILES=\"CO[C]=O\")], molecularWeight=(59.044,'amu'))]),\n",
       "  {'d12': 1.16853, 'd13': 2.54799, 'd23': 1.42135}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10-1\", molecule=[Molecule(SMILES=\"CCCC\")], molecularWeight=(58.1222,'amu')), Species(label=\"C2H5\", molecule=[Molecule(SMILES=\"C[CH2]\")], molecularWeight=(29.0611,'amu'))], products=[Species(label=\"C2H6\", molecule=[Molecule(SMILES=\"CC\")], molecularWeight=(30.069,'amu')), Species(label=\"C4H9-1\", molecule=[Molecule(SMILES=\"C[CH]CC\")], molecularWeight=(57.1143,'amu'))], degeneracy=4.0),\n",
       "  {'d12': 1.31862, 'd13': 2.68991, 'd23': 1.37138}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-10\", molecule=[Molecule(SMILES=\"CCCCO\")], molecularWeight=(74.1216,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"H2O2\", molecule=[Molecule(SMILES=\"OO\")], molecularWeight=(34.0147,'amu')), Species(label=\"C4H9O-10\", molecule=[Molecule(SMILES=\"CC[CH]CO\")], molecularWeight=(73.1137,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.30366, 'd13': 2.51695, 'd23': 1.21951}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10-2\", molecule=[Molecule(SMILES=\"CC(C)C\")], molecularWeight=(58.1222,'amu')), Species(label=\"C3H7O2\", molecule=[Molecule(SMILES=\"CC(C)O[O]\")], molecularWeight=(75.0865,'amu'))], products=[Species(label=\"C3H8O2\", molecule=[Molecule(SMILES=\"CC(C)OO\")], molecularWeight=(76.0944,'amu')), Species(label=\"C4H9-2\", molecule=[Molecule(SMILES=\"C[C](C)C\")], molecularWeight=(57.1143,'amu'))]),\n",
       "  {'d12': 1.31316, 'd13': 2.51893, 'd23': 1.21}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-5\", molecule=[Molecule(SMILES=\"CC(C)(C)O\")], molecularWeight=(74.1216,'amu')), Species(label=\"C2H5\", molecule=[Molecule(SMILES=\"C[CH2]\")], molecularWeight=(29.0611,'amu'))], products=[Species(label=\"C2H6\", molecule=[Molecule(SMILES=\"CC\")], molecularWeight=(30.069,'amu')), Species(label=\"C4H9O-5\", molecule=[Molecule(SMILES=\"[CH2]C(C)(C)O\")], molecularWeight=(73.1137,'amu'))], degeneracy=9.0),\n",
       "  {'d12': 1.35868, 'd13': 2.68265, 'd23': 1.3254}),\n",
       " (Reaction(reactants=[Species(label=\"C4H9O2-3\", molecule=[Molecule(SMILES=\"CC(C)CO[O]\")], molecularWeight=(89.1131,'amu')), Species(label=\"CH2O\", molecule=[Molecule(SMILES=\"C=O\")], molecularWeight=(30.026,'amu'))], products=[Species(label=\"C4H10O2-3\", molecule=[Molecule(SMILES=\"CC(C)COO\")], molecularWeight=(90.121,'amu')), Species(label=\"CHO\", molecule=[Molecule(SMILES=\"[CH]=O\")], molecularWeight=(29.018,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.2898, 'd13': 2.49358, 'd23': 1.25582}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O\", molecule=[Molecule(SMILES=\"CC(C)CO\")], molecularWeight=(74.1216,'amu')), Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'))], products=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"C4H9O\", molecule=[Molecule(SMILES=\"[CH2]C(C)CO\")], molecularWeight=(73.1137,'amu'))], degeneracy=6.0),\n",
       "  {'d12': 1.34796, 'd13': 2.27277, 'd23': 0.927414}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-7\", molecule=[Molecule(SMILES=\"CCC(C)O\")], molecularWeight=(74.1216,'amu')), Species(label=\"CHO\", molecule=[Molecule(SMILES=\"[CH]=O\")], molecularWeight=(29.018,'amu'))], products=[Species(label=\"CH2O\", molecule=[Molecule(SMILES=\"C=O\")], molecularWeight=(30.026,'amu')), Species(label=\"C4H9O-7\", molecule=[Molecule(SMILES=\"CCC(C)[O]\")], molecularWeight=(73.1137,'amu'))]),\n",
       "  {'d12': 1.38903, 'd13': 2.54948, 'd23': 1.19109}),\n",
       " (Reaction(reactants=[Species(label=\"C4H9O3-6\", molecule=[Molecule(SMILES=\"CC(O)C(C)O[O]\")], molecularWeight=(105.112,'amu')), Species(label=\"HO2\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"C4H10O3-6\", molecule=[Molecule(SMILES=\"CC(O)C(C)OO\")], molecularWeight=(106.12,'amu')), Species(label=\"O2\", molecule=[Molecule(SMILES=\"[O][O]\")], molecularWeight=(31.9988,'amu'))]),\n",
       "  {'d12': 1.09478, 'd13': 2.38515, 'd23': 1.30961}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-7\", molecule=[Molecule(SMILES=\"CCC(C)O\")], molecularWeight=(74.1216,'amu')), Species(label=\"CH3\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu'))], products=[Species(label=\"CH4\", molecule=[Molecule(SMILES=\"C\")], molecularWeight=(16.0425,'amu')), Species(label=\"C4H9O-7\", molecule=[Molecule(SMILES=\"CCC(C)[O]\")], molecularWeight=(73.1137,'amu'))]),\n",
       "  {'d12': 1.23452, 'd13': 2.49263, 'd23': 1.26191}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8O-5\", molecule=[Molecule(SMILES=\"CCC=CO\")], molecularWeight=(72.1057,'amu')), Species(label=\"CH3\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu'))], products=[Species(label=\"CH4\", molecule=[Molecule(SMILES=\"C\")], molecularWeight=(16.0425,'amu')), Species(label=\"C4H7O-5\", molecule=[Molecule(SMILES=\"C[CH]C=CO\"), Molecule(SMILES=\"CC=C[CH]O\")], molecularWeight=(71.0978,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.24767, 'd13': 2.72231, 'd23': 1.47621}),\n",
       " (Reaction(reactants=[Species(label=\"C4H9O2-3\", molecule=[Molecule(SMILES=\"CC(C)CO[O]\")], molecularWeight=(89.1131,'amu')), Species(label=\"CH4\", molecule=[Molecule(SMILES=\"C\")], molecularWeight=(16.0425,'amu'))], products=[Species(label=\"C4H10O2-3\", molecule=[Molecule(SMILES=\"CC(C)COO\")], molecularWeight=(90.121,'amu')), Species(label=\"CH3\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu'))], degeneracy=4.0),\n",
       "  {'d12': 1.38889, 'd13': 2.51779, 'd23': 1.13136}),\n",
       " (Reaction(reactants=[Species(label=\"C2H4\", molecule=[Molecule(SMILES=\"C=C\")], molecularWeight=(28.0532,'amu')), Species(label=\"CH3O2\", molecule=[Molecule(SMILES=\"CO[O]\")], molecularWeight=(47.0333,'amu'))], products=[Species(label=\"CH4O2\", molecule=[Molecule(SMILES=\"COO\")], molecularWeight=(48.0413,'amu')), Species(label=\"C2H3\", molecule=[Molecule(SMILES=\"[CH]=C\")], molecularWeight=(27.0452,'amu'))], degeneracy=4.0),\n",
       "  {'d12': 1.42183, 'd13': 2.52073, 'd23': 1.10343}),\n",
       " (Reaction(reactants=[Species(label=\"C4H9O3-8\", molecule=[Molecule(SMILES=\"CCCC(O)O[O]\")], molecularWeight=(105.112,'amu')), Species(label=\"HO2\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"C4H10O3-8\", molecule=[Molecule(SMILES=\"CCCC(O)OO\")], molecularWeight=(106.12,'amu')), Species(label=\"O2\", molecule=[Molecule(SMILES=\"[O][O]\")], molecularWeight=(31.9988,'amu'))]),\n",
       "  {'d12': 1.08253, 'd13': 2.39825, 'd23': 1.33858}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-8\", molecule=[Molecule(SMILES=\"CCCCO\")], molecularWeight=(74.1216,'amu')), Species(label=\"CH3O\", molecule=[Molecule(SMILES=\"[CH2]O\")], molecularWeight=(31.0339,'amu'))], products=[Species(label=\"CH4O\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu')), Species(label=\"C4H9O-8\", molecule=[Molecule(SMILES=\"C[CH]CCO\")], molecularWeight=(73.1137,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.35958, 'd13': 2.67448, 'd23': 1.34207}),\n",
       " (Reaction(reactants=[Species(label=\"C4H9O3-9\", molecule=[Molecule(SMILES=\"CC(O)CCO[O]\")], molecularWeight=(105.112,'amu')), Species(label=\"H2O2\", molecule=[Molecule(SMILES=\"OO\")], molecularWeight=(34.0147,'amu'))], products=[Species(label=\"C4H10O3-9\", molecule=[Molecule(SMILES=\"CC(O)CCOO\")], molecularWeight=(106.12,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.20425, 'd13': 2.34294, 'd23': 1.15258}),\n",
       " (Reaction(reactants=[Species(label=\"C4H9O3-10\", molecule=[Molecule(SMILES=\"CCC(CO)O[O]\")], molecularWeight=(105.112,'amu')), Species(label=\"HO2\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"C4H10O3-10\", molecule=[Molecule(SMILES=\"CCC(CO)OO\")], molecularWeight=(106.12,'amu')), Species(label=\"O2\", molecule=[Molecule(SMILES=\"[O][O]\")], molecularWeight=(31.9988,'amu'))]),\n",
       "  {'d12': 1.09861, 'd13': 2.38361, 'd23': 1.31318}),\n",
       " (Reaction(reactants=[Species(label=\"C2H4\", molecule=[Molecule(SMILES=\"C=C\")], molecularWeight=(28.0532,'amu')), Species(label=\"C4H9O2-2\", molecule=[Molecule(SMILES=\"CCCCO[O]\")], molecularWeight=(89.1131,'amu'))], products=[Species(label=\"C4H10O2-2\", molecule=[Molecule(SMILES=\"CCCCOO\")], molecularWeight=(90.121,'amu')), Species(label=\"C2H3\", molecule=[Molecule(SMILES=\"[CH]=C\")], molecularWeight=(27.0452,'amu'))], degeneracy=4.0),\n",
       "  {'d12': 1.42858, 'd13': 2.52254, 'd23': 1.09946}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10-1\", molecule=[Molecule(SMILES=\"CCCC\")], molecularWeight=(58.1222,'amu')), Species(label=\"CH3O-1\", molecule=[Molecule(SMILES=\"C[O]\")], molecularWeight=(31.0339,'amu'))], products=[Species(label=\"CH4O-1\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu')), Species(label=\"C4H9-1\", molecule=[Molecule(SMILES=\"C[CH]CC\")], molecularWeight=(57.1143,'amu'))], degeneracy=4.0),\n",
       "  {'d12': 1.21031, 'd13': 2.53403, 'd23': 1.32771}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-3\", molecule=[Molecule(SMILES=\"CC(C)(C)O\")], molecularWeight=(74.1216,'amu')), Species(label=\"CH3\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu'))], products=[Species(label=\"CH4\", molecule=[Molecule(SMILES=\"C\")], molecularWeight=(16.0425,'amu')), Species(label=\"C4H9O-3\", molecule=[Molecule(SMILES=\"CC(C)(C)[O]\")], molecularWeight=(73.1137,'amu'))]),\n",
       "  {'d12': 1.23289, 'd13': 2.50133, 'd23': 1.26869}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10-3\", molecule=[Molecule(SMILES=\"CCCC\")], molecularWeight=(58.1222,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"H2O2\", molecule=[Molecule(SMILES=\"OO\")], molecularWeight=(34.0147,'amu')), Species(label=\"C4H9-3\", molecule=[Molecule(SMILES=\"[CH2]CCC\")], molecularWeight=(57.1143,'amu'))], degeneracy=6.0),\n",
       "  {'d12': 1.32679, 'd13': 2.50796, 'd23': 1.18459}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8\", molecule=[Molecule(SMILES=\"C=CCC\")], molecularWeight=(56.1063,'amu')), Species(label=\"CH3O2\", molecule=[Molecule(SMILES=\"CO[O]\")], molecularWeight=(47.0333,'amu'))], products=[Species(label=\"CH4O2\", molecule=[Molecule(SMILES=\"COO\")], molecularWeight=(48.0413,'amu')), Species(label=\"C4H7\", molecule=[Molecule(SMILES=\"C=C[CH]C\"), Molecule(SMILES=\"[CH2]C=CC\")], molecularWeight=(55.0984,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.29509, 'd13': 2.52782, 'd23': 1.2424}),\n",
       " (Reaction(reactants=[Species(label=\"C4H7O-12\", molecule=[Molecule(SMILES=\"C[C](C)C=O\"), Molecule(SMILES=\"CC(C)=C[O]\")], molecularWeight=(71.0978,'amu')), Species(label=\"HO2\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"C4H8O-12\", molecule=[Molecule(SMILES=\"CC(C)C=O\")], molecularWeight=(72.1057,'amu')), Species(label=\"O2\", molecule=[Molecule(SMILES=\"[O][O]\")], molecularWeight=(31.9988,'amu'))]),\n",
       "  {'d12': 1.1333, 'd13': 2.56875, 'd23': 1.45957}),\n",
       " (Reaction(reactants=[Species(label=\"C3H6O2\", molecule=[Molecule(SMILES=\"O=CCCO\")], molecularWeight=(74.0785,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"H2O2\", molecule=[Molecule(SMILES=\"OO\")], molecularWeight=(34.0147,'amu')), Species(label=\"C3H5O2\", molecule=[Molecule(SMILES=\"O=[C]CCO\")], molecularWeight=(73.0706,'amu'))]),\n",
       "  {'d12': 1.25399, 'd13': 2.55695, 'd23': 1.31084}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8O-6\", molecule=[Molecule(SMILES=\"CC(C)C=O\")], molecularWeight=(72.1057,'amu')), Species(label=\"CH3O2\", molecule=[Molecule(SMILES=\"CO[O]\")], molecularWeight=(47.0333,'amu'))], products=[Species(label=\"CH4O2\", molecule=[Molecule(SMILES=\"COO\")], molecularWeight=(48.0413,'amu')), Species(label=\"C4H7O-6\", molecule=[Molecule(SMILES=\"[CH2]C(C)C=O\")], molecularWeight=(71.0978,'amu'))], degeneracy=6.0),\n",
       "  {'d12': 1.35857, 'd13': 2.50237, 'd23': 1.16418}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-15\", molecule=[Molecule(SMILES=\"CCC(C)O\")], molecularWeight=(74.1216,'amu')), Species(label=\"CHO\", molecule=[Molecule(SMILES=\"[CH]=O\")], molecularWeight=(29.018,'amu'))], products=[Species(label=\"CH2O\", molecule=[Molecule(SMILES=\"C=O\")], molecularWeight=(30.026,'amu')), Species(label=\"C4H9O-15\", molecule=[Molecule(SMILES=\"CC[C](C)O\")], molecularWeight=(73.1137,'amu'))]),\n",
       "  {'d12': 1.37613, 'd13': 2.64885, 'd23': 1.37211}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-8\", molecule=[Molecule(SMILES=\"CCCCO\")], molecularWeight=(74.1216,'amu')), Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'))], products=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"C4H9O-8\", molecule=[Molecule(SMILES=\"C[CH]CCO\")], molecularWeight=(73.1137,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.31453, 'd13': 2.27258, 'd23': 0.959029}),\n",
       " (Reaction(reactants=[Species(label=\"H2O2\", molecule=[Molecule(SMILES=\"OO\")], molecularWeight=(34.0147,'amu')), Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'))], products=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.12485, 'd13': 2.11366, 'd23': 0.990426}),\n",
       " (Reaction(reactants=[Species(label=\"C2H4\", molecule=[Molecule(SMILES=\"C=C\")], molecularWeight=(28.0532,'amu')), Species(label=\"C3H7O2-1\", molecule=[Molecule(SMILES=\"CCCO[O]\")], molecularWeight=(75.0865,'amu'))], products=[Species(label=\"C3H8O2-1\", molecule=[Molecule(SMILES=\"CCCOO\")], molecularWeight=(76.0944,'amu')), Species(label=\"C2H3\", molecule=[Molecule(SMILES=\"[CH]=C\")], molecularWeight=(27.0452,'amu'))], degeneracy=4.0),\n",
       "  {'d12': 1.43033, 'd13': 2.52035, 'd23': 1.10226}),\n",
       " (Reaction(reactants=[Species(label=\"C2H6O-3\", molecule=[Molecule(SMILES=\"COC\")], molecularWeight=(46.0684,'amu')), Species(label=\"CH3O-1\", molecule=[Molecule(SMILES=\"C[O]\")], molecularWeight=(31.0339,'amu'))], products=[Species(label=\"CH4O-1\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu')), Species(label=\"C2H5O-3\", molecule=[Molecule(SMILES=\"[CH2]OC\")], molecularWeight=(45.0605,'amu'))], degeneracy=6.0),\n",
       "  {'d12': 1.20766, 'd13': 2.53137, 'd23': 1.35113}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10-3\", molecule=[Molecule(SMILES=\"CCCC\")], molecularWeight=(58.1222,'amu')), Species(label=\"O2\", molecule=[Molecule(SMILES=\"[O][O]\")], molecularWeight=(31.9988,'amu'))], products=[Species(label=\"HO2\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu')), Species(label=\"C4H9-3\", molecule=[Molecule(SMILES=\"[CH2]CCC\")], molecularWeight=(57.1143,'amu'))], degeneracy=24.0),\n",
       "  {'d12': 1.56293, 'd13': 2.62871, 'd23': 1.07171}),\n",
       " (Reaction(reactants=[Species(label=\"C3H7O2\", molecule=[Molecule(SMILES=\"CC(C)O[O]\")], molecularWeight=(75.0865,'amu')), Species(label=\"C3H8-1\", molecule=[Molecule(SMILES=\"CCC\")], molecularWeight=(44.0956,'amu'))], products=[Species(label=\"C3H8O2\", molecule=[Molecule(SMILES=\"CC(C)OO\")], molecularWeight=(76.0944,'amu')), Species(label=\"C3H7-1\", molecule=[Molecule(SMILES=\"C[CH]C\")], molecularWeight=(43.0877,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.32793, 'd13': 2.51516, 'd23': 1.19611}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10-1\", molecule=[Molecule(SMILES=\"CCCC\")], molecularWeight=(58.1222,'amu')), Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'))], products=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"C4H9-1\", molecule=[Molecule(SMILES=\"C[CH]CC\")], molecularWeight=(57.1143,'amu'))], degeneracy=4.0),\n",
       "  {'d12': 1.3196, 'd13': 2.27444, 'd23': 0.955954}),\n",
       " (Reaction(reactants=[Species(label=\"C2H6O-3\", molecule=[Molecule(SMILES=\"COC\")], molecularWeight=(46.0684,'amu')), Species(label=\"O\", molecule=[Molecule(SMILES=\"[O]\")], molecularWeight=(15.9994,'amu'))], products=[Species(label=\"HO-1\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu')), Species(label=\"C2H5O-3\", molecule=[Molecule(SMILES=\"[CH2]OC\")], molecularWeight=(45.0605,'amu'))], degeneracy=6.0),\n",
       "  {'d12': 1.22174, 'd13': 2.55472, 'd23': 1.33586}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-6\", molecule=[Molecule(SMILES=\"CCCCO\")], molecularWeight=(74.1216,'amu')), Species(label=\"CH3O-1\", molecule=[Molecule(SMILES=\"C[O]\")], molecularWeight=(31.0339,'amu'))], products=[Species(label=\"CH4O-1\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu')), Species(label=\"C4H9O-6\", molecule=[Molecule(SMILES=\"CCC[CH]O\")], molecularWeight=(73.1137,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.19038, 'd13': 2.54452, 'd23': 1.38028}),\n",
       " (Reaction(reactants=[Species(label=\"C2H4O2\", molecule=[Molecule(SMILES=\"O=CCO\")], molecularWeight=(60.052,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"H2O2\", molecule=[Molecule(SMILES=\"OO\")], molecularWeight=(34.0147,'amu')), Species(label=\"C2H3O2\", molecule=[Molecule(SMILES=\"O=[C]CO\")], molecularWeight=(59.044,'amu'))]),\n",
       "  {'d12': 1.25358, 'd13': 2.56839, 'd23': 1.32625}),\n",
       " (Reaction(reactants=[Species(label=\"C4H6-3\", molecule=[Molecule(SMILES=\"CC#CC\")], molecularWeight=(54.0904,'amu')), Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'))], products=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"C4H5-3\", molecule=[Molecule(SMILES=\"[CH2]C#CC\"), Molecule(SMILES=\"C=C=[C]C\")], molecularWeight=(53.0825,'amu'))], degeneracy=6.0),\n",
       "  {'d12': 1.28061, 'd13': 2.27952, 'd23': 0.999636}),\n",
       " (Reaction(reactants=[Species(label=\"C3H6O2\", molecule=[Molecule(SMILES=\"O=CCCO\")], molecularWeight=(74.0785,'amu')), Species(label=\"CH3\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu'))], products=[Species(label=\"CH4\", molecule=[Molecule(SMILES=\"C\")], molecularWeight=(16.0425,'amu')), Species(label=\"C3H5O2\", molecule=[Molecule(SMILES=\"O=[C]CCO\")], molecularWeight=(73.0706,'amu'))]),\n",
       "  {'d12': 1.26556, 'd13': 2.75661, 'd23': 1.4922}),\n",
       " (Reaction(reactants=[Species(label=\"C2H4O2-2\", molecule=[Molecule(SMILES=\"COC=O\")], molecularWeight=(60.052,'amu')), Species(label=\"CH3O2\", molecule=[Molecule(SMILES=\"CO[O]\")], molecularWeight=(47.0333,'amu'))], products=[Species(label=\"CH4O2\", molecule=[Molecule(SMILES=\"COO\")], molecularWeight=(48.0413,'amu')), Species(label=\"C2H3O2-2\", molecule=[Molecule(SMILES=\"CO[C]=O\")], molecularWeight=(59.044,'amu'))]),\n",
       "  {'d12': 1.36693, 'd13': 2.5231, 'd23': 1.16193}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-11\", molecule=[Molecule(SMILES=\"CCCCO\")], molecularWeight=(74.1216,'amu')), Species(label=\"CHO\", molecule=[Molecule(SMILES=\"[CH]=O\")], molecularWeight=(29.018,'amu'))], products=[Species(label=\"CH2O\", molecule=[Molecule(SMILES=\"C=O\")], molecularWeight=(30.026,'amu')), Species(label=\"C4H9O-11\", molecule=[Molecule(SMILES=\"[CH2]CCCO\")], molecularWeight=(73.1137,'amu'))], degeneracy=3.0),\n",
       "  {'d12': 1.44285, 'd13': 2.71311, 'd23': 1.29657}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-7\", molecule=[Molecule(SMILES=\"CCC(C)O\")], molecularWeight=(74.1216,'amu')), Species(label=\"CH3O-1\", molecule=[Molecule(SMILES=\"C[O]\")], molecularWeight=(31.0339,'amu'))], products=[Species(label=\"CH4O-1\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu')), Species(label=\"C4H9O-7\", molecule=[Molecule(SMILES=\"CCC(C)[O]\")], molecularWeight=(73.1137,'amu'))]),\n",
       "  {'d12': 1.15086, 'd13': 2.29068, 'd23': 1.16584}),\n",
       " (Reaction(reactants=[Species(label=\"C4H8O-13\", molecule=[Molecule(SMILES=\"CCCC=O\")], molecularWeight=(72.1057,'amu')), Species(label=\"HO2-1\", molecule=[Molecule(SMILES=\"[O]O\")], molecularWeight=(33.0067,'amu'))], products=[Species(label=\"H2O2\", molecule=[Molecule(SMILES=\"OO\")], molecularWeight=(34.0147,'amu')), Species(label=\"C4H7O-13\", molecule=[Molecule(SMILES=\"CC[CH]C=O\"), Molecule(SMILES=\"CCC=C[O]\")], molecularWeight=(71.0978,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.31835, 'd13': 2.50626, 'd23': 1.217}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-12\", molecule=[Molecule(SMILES=\"CC(C)CO\")], molecularWeight=(74.1216,'amu')), Species(label=\"HO\", molecule=[Molecule(SMILES=\"[OH]\")], molecularWeight=(17.0073,'amu'))], products=[Species(label=\"H2O\", molecule=[Molecule(SMILES=\"O\")], molecularWeight=(18.0153,'amu')), Species(label=\"C4H9O-12\", molecule=[Molecule(SMILES=\"CC(C)C[O]\")], molecularWeight=(73.1137,'amu'))]),\n",
       "  {'d12': 1.0531, 'd13': 2.26007, 'd23': 1.30501}),\n",
       " (Reaction(reactants=[Species(label=\"H2\", molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu')), Species(label=\"C3H7O2\", molecule=[Molecule(SMILES=\"CC(C)O[O]\")], molecularWeight=(75.0865,'amu'))], products=[Species(label=\"C3H8O2\", molecule=[Molecule(SMILES=\"CC(C)OO\")], molecularWeight=(76.0944,'amu')), Species(label=\"H\", molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'))], degeneracy=2.0),\n",
       "  {'d12': 1.01887, 'd13': 2.12665, 'd23': 1.11024}),\n",
       " (Reaction(reactants=[Species(label=\"C2H6O-3\", molecule=[Molecule(SMILES=\"COC\")], molecularWeight=(46.0684,'amu')), Species(label=\"CH3\", molecule=[Molecule(SMILES=\"[CH3]\")], molecularWeight=(15.0345,'amu'))], products=[Species(label=\"CH4\", molecule=[Molecule(SMILES=\"C\")], molecularWeight=(16.0425,'amu')), Species(label=\"C2H5O-3\", molecule=[Molecule(SMILES=\"[CH2]OC\")], molecularWeight=(45.0605,'amu'))], degeneracy=6.0),\n",
       "  {'d12': 1.28796, 'd13': 2.71002, 'd23': 1.42664}),\n",
       " (Reaction(reactants=[Species(label=\"C4H10O-1\", molecule=[Molecule(SMILES=\"CCCCO\")], molecularWeight=(74.1216,'amu')), Species(label=\"CH3O\", molecule=[Molecule(SMILES=\"[CH2]O\")], molecularWeight=(31.0339,'amu'))], products=[Species(label=\"CH4O\", molecule=[Molecule(SMILES=\"CO\")], molecularWeight=(32.0419,'amu')), Species(label=\"C4H9O-1\", molecule=[Molecule(SMILES=\"CCCC[O]\")], molecularWeight=(73.1137,'amu'))]),\n",
       "  {'d12': 1.33784, 'd13': 2.53654, 'd23': 1.21541}),\n",
       " ...]"
      ]
     },
     "execution_count": 6,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "training_set"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  }
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